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5-chloro-N-(2-hydroxypropyl)-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

ChemBase ID: 370443
Molecular Formular: C22H21ClN2O3S2
Molecular Mass: 460.99674
Monoisotopic Mass: 460.06821222
SMILES and InChIs

SMILES:
c12n(c(cc(=O)c1C(=O)NCC(O)C)C)c1c(SC(C2)c2cscc2)cc(cc1)Cl
Canonical SMILES:
CC(CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2ccc(c1)Cl)c1cscc1)C)O
InChI:
InChI=1S/C22H21ClN2O3S2/c1-12-7-18(27)21(22(28)24-10-13(2)26)17-9-19(14-5-6-29-11-14)30-20-8-15(23)3-4-16(20)25(12)17/h3-8,11,13,19,26H,9-10H2,1-2H3,(H,24,28)
InChIKey:
XTROSPYZKWVADP-UHFFFAOYSA-N

Cite this record

CBID:370443 http://www.chembase.cn/molecule-370443.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-N-(2-hydroxypropyl)-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
IUPAC Traditional name
5-chloro-N-(2-hydroxypropyl)-15-methyl-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
Synonyms
3-chloro-N-(2-hydroxypropyl)-11-methyl-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18270895 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.273079  H Acceptors
H Donor LogD (pH = 5.5) 3.654196 
LogD (pH = 7.4) 3.6541963  Log P 3.6541963 
Molar Refractivity 125.7506 cm3 Polarizability 46.704914 Å3
Polar Surface Area 69.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -5.44 
Polar Surface Area 71.33 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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