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6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(2H4)pyridin-2-yl]-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide
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ChemBase ID:
172397
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Molecular Formular:
C13H10ClN3O4S2
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Molecular Mass:
371.8192
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Monoisotopic Mass:
370.9801255
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SMILES and InChIs
SMILES:
c12c(C(=C(N(S1(=O)=O)C)C(=O)Nc1ccccn1)O)sc(c2)Cl
Canonical SMILES:
Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C
InChI:
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
InChIKey:
WLHQHAUOOXYABV-UHFFFAOYSA-N
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Cite this record
CBID:172397 http://www.chembase.cn/molecule-172397.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(2H4)pyridin-2-yl]-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide
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IUPAC Traditional name
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6-chloro-4-hydroxy-2-methyl-1,1-dioxo-N-[(2H4)pyridin-2-yl]-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide
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Synonyms
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Chlortenoxicam-d4
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Ro 13-9297-d4
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TS 110-d4
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Telos-d4
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Xefo-d4
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Xefocam-d4
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Lornoxicam-d4
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6-Chloro-4-hydroxy-2-methyl-N-2-(pyridinyl-d4)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-Dioxide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8192503
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.5162346
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LogD (pH = 7.4)
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-1.1390667
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Log P
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0.63802785
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Molar Refractivity
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87.8981 cm3
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Polarizability
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33.43868 Å3
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Polar Surface Area
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99.6 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Ankier, S.I., et al.: Postgrad. Med. J., 64, 752 (1988)
- • Tricerri, M., et al.: Chem. Phys. Lipids, 71, 61 (1988)
- • Santos, N., et al.: Biochemistry, 37, 8674 (1988)
- • Pellicano, A., et al.: Infect. Immun., 75, 1738 (1988)
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PATENTS
PATENTS
PubChem Patent
Google Patent