N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C17H15ClN2O2S — CID 29411119

IUPACN-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C17H15ClN2O2S/c1-10-2-4-12(18)9-13(10)20-17(22)11-3-5-15-14(8-11)19-16(21)6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyDVWPTYQRXUIRFU-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.34
Rot. Bonds2

About N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 29411119) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID29411119
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C17H15ClN2O2S/c1-10-2-4-12(18)9-13(10)20-17(22)11-3-5-15-14(8-11)19-16(21)6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22)
InChIKeyDVWPTYQRXUIRFU-UHFFFAOYSA-N
XLogP4.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 37175840
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
N-(5-chloro-2-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771540
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
N-(5-chloro-2-methylphenyl)-4-(1,3-dithiolan-2-yl)benzamide
CID 8502374
N-(4-fluoro-2-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 40616547
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 29411119) is N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is DVWPTYQRXUIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-10-2-4-12(18)9-13(10)20-17(22)11-3-5-15-14(8-11)19-16(21)6-7-23-15/h2-5,8-9H,6-7H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 346.84 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 29411119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).