N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C22H17ClN2O4S — CID 46260648

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1Cl
InChIInChI=1S/C22H17ClN2O4S/c1-28-17-11-18(29-2)15(10-14(17)23)24-21(26)12-7-8-20-16(9-12)25-22(27)13-5-3-4-6-19(13)30-20/h3-11H,1-2H3,(H,24,26)(H,25,27)
InChIKeyXJESPIWSUHCNSI-UHFFFAOYSA-N
MW440.91 g/mol
LogP5.33
Rot. Bonds4

About N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46260648) has the molecular formula C22H17ClN2O4S and a molecular weight of 440.91 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46260648
Molecular FormulaC22H17ClN2O4S
Molecular Weight440.91 g/mol
Exact Mass440.06
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1Cl
InChIInChI=1S/C22H17ClN2O4S/c1-28-17-11-18(29-2)15(10-14(17)23)24-21(26)12-7-8-20-16(9-12)25-22(27)13-5-3-4-6-19(13)30-20/h3-11H,1-2H3,(H,24,26)(H,25,27)
InChIKeyXJESPIWSUHCNSI-UHFFFAOYSA-N
XLogP5.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-(2,4-difluorophenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260647
6-oxo-N-(3-phenylphenyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373200
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
6-oxo-N-pyridin-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373394
N-(5-chloro-2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 836286
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 22520545
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
CID 118373611

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 46260648) is N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COc1cc(OC)c(NC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XJESPIWSUHCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4S/c1-28-17-11-18(29-2)15(10-14(17)23)24-21(26)12-7-8-20-16(9-12)25-22(27)13-5-3-4-6-19(13)30-20/h3-11H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46260648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).