5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

C21H16N2O3S — CID 57383424

IUPAC5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H16N2O3S/c1-23-17-13-14(20(24)22-15-7-3-2-4-8-15)11-12-19(17)27(26)18-10-6-5-9-16(18)21(23)25/h2-13H,1H3,(H,22,24)
InChIKeyWJXOCGKBTPFBGM-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.70
Rot. Bonds2

About 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide

5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383424) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383424
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21
InChIInChI=1S/C21H16N2O3S/c1-23-17-13-14(20(24)22-15-7-3-2-4-8-15)11-12-19(17)27(26)18-10-6-5-9-16(18)21(23)25/h2-13H,1H3,(H,22,24)
InChIKeyWJXOCGKBTPFBGM-UHFFFAOYSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepinone
CID 374829
ML321
CID 57377246
PfG6PDH inhibitor ML304
CID 56639562
5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-benzyl-2-methylsulfonyl-N-phenylbenzamide
CID 8892628
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988
N-Benzyl-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990544

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383424) is 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)Nc3ccccc3)cc21.
What is the InChIKey of 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WJXOCGKBTPFBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-23-17-13-14(20(24)22-15-7-3-2-4-8-15)11-12-19(17)27(26)18-10-6-5-9-16(18)21(23)25/h2-13H,1H3,(H,22,24).
What are the key properties of 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide?
5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).