N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide

C21H18N2O2S2 — CID 50808316

IUPACN-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccsc3)ccc21
InChIInChI=1S/C21H18N2O2S2/c1-13(2)23-17-8-7-15(22-20(24)14-9-10-26-12-14)11-19(17)27-18-6-4-3-5-16(18)21(23)25/h3-13H,1-2H3,(H,22,24)
InChIKeyHYAQITKAKGLVFX-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.52
Rot. Bonds3

About N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide

N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide (PubChem CID 50808316) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide
PubChem CID50808316
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC NameN-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide
SMILESCC(C)N1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccsc3)ccc21
InChIInChI=1S/C21H18N2O2S2/c1-13(2)23-17-8-7-15(22-20(24)14-9-10-26-12-14)11-19(17)27-18-6-4-3-5-16(18)21(23)25/h3-13H,1-2H3,(H,22,24)
InChIKeyHYAQITKAKGLVFX-UHFFFAOYSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 46365573
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182713
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)pyrrolidine-3-carboxamide
CID 92719622
N-[(2S)-1-[(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)amino]-1-oxopropan-2-yl]benzamide
CID 95056166
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
3-fluoro-4-methyl-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)benzamide
CID 53095106
3-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzene-1,3-dicarboxamide
CID 172627475
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262

Frequently Asked Questions

What is the IUPAC name of N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide?
The IUPAC name of N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide (CID 50808316) is N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide.
What is the SMILES notation for N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide?
The canonical SMILES for N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide is CC(C)N1C(=O)c2ccccc2Sc2cc(NC(=O)c3ccsc3)ccc21.
What is the InChIKey of N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide?
The InChIKey is HYAQITKAKGLVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-13(2)23-17-8-7-15(22-20(24)14-9-10-26-12-14)11-19(17)27-18-6-4-3-5-16(18)21(23)25/h3-13H,1-2H3,(H,22,24).
What are the key properties of N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide?
N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide is sourced from PubChem (CID 50808316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).