5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C28H23N3O2S2 — CID 20854151

About 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20854151) has the molecular formula C28H23N3O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20854151
• Molecular Formula: C28H23N3O2S2
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.12
• IUPAC Name: 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CSc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4cccnc4)cc32)cc1
• InChI: InChI=1S/C28H23N3O2S2/c1-34-22-11-8-19(9-12-22)18-31-24-15-21(27(32)30-17-20-5-4-14-29-16-20)10-13-26(24)35-25-7-3-2-6-23(25)28(31)33/h2-16H,17-18H2,1H3,(H,30,32)
• InChIKey: PADNPXOORSHVPJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20854151) is 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CSc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)NCc4cccnc4)cc32)cc1.

What is the InChIKey of 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is PADNPXOORSHVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2S2/c1-34-22-11-8-19(9-12-22)18-31-24-15-21(27(32)30-17-20-5-4-14-29-16-20)10-13-26(24)35-25-7-3-2-6-23(25)28(31)33/h2-16H,17-18H2,1H3,(H,30,32).

What are the key properties of 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-methylsulfanylphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20854151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).