3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide

C21H19N3O2S2 — CID 53182713

IUPAC3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C21H19N3O2S2/c1-12(2)24-16-7-6-14(23-19(25)18-13(3)8-10-27-18)11-17(16)28-20-15(21(24)26)5-4-9-22-20/h4-12H,1-3H3,(H,23,25)
InChIKeyXTCDQGAUGZRQQO-UHFFFAOYSA-N
MW409.54 g/mol
LogP5.22
Rot. Bonds3

About 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide

3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide (PubChem CID 53182713) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
PubChem CID53182713
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C
InChIInChI=1S/C21H19N3O2S2/c1-12(2)24-16-7-6-14(23-19(25)18-13(3)8-10-27-18)11-17(16)28-20-15(21(24)26)5-4-9-22-20/h4-12H,1-3H3,(H,23,25)
InChIKeyXTCDQGAUGZRQQO-UHFFFAOYSA-N
XLogP5.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689
N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182710
N-(3,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173476
5-oxo-N,6-di(propan-2-yl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173469
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
N-ethyl-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173468
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(2-methoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 50848262
N-(2,5-dimethoxyphenyl)-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173479
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-[(5-methylfuran-2-yl)methyl]-5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173484
N-(6-oxo-5-propan-2-ylbenzo[b][1,4]benzothiazepin-2-yl)thiophene-3-carboxamide
CID 50808316

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide (CID 53182713) is 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C.
What is the InChIKey of 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
The InChIKey is XTCDQGAUGZRQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12(2)24-16-7-6-14(23-19(25)18-13(3)8-10-27-18)11-17(16)28-20-15(21(24)26)5-4-9-22-20/h4-12H,1-3H3,(H,23,25).
What are the key properties of 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide?
3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide is sourced from PubChem (CID 53182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).