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2-[2-chloro(2H4)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
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ChemBase ID:
164903
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Molecular Formular:
C15H14ClNO2S
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Molecular Mass:
307.79516
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Monoisotopic Mass:
307.04337737
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SMILES and InChIs
SMILES:
c12c(CCN(C1)C(c1c(cccc1)Cl)C(=O)O)scc2
Canonical SMILES:
OC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2
InChI:
InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)
InChIKey:
DCASRSISIKYPDD-UHFFFAOYSA-N
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Cite this record
CBID:164903 http://www.chembase.cn/molecule-164903.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-chloro(2H4)phenyl]-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}acetic acid
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IUPAC Traditional name
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[2-chloro(2H4)phenyl](4H,6H,7H-thieno[3,2-c]pyridin-5-yl)acetic acid
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Synonyms
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(+/-)-α-(2-Chlorophenyl-d4)-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-acetic Acid
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rac-Clopidogrel-d4 Carboxylic Acid
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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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1.8096216
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.2264116
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LogD (pH = 7.4)
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1.1270517
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Log P
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1.2272639
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Molar Refractivity
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80.1579 cm3
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Polarizability
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30.912895 Å3
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Polar Surface Area
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40.54 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent