(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C29H23ClN2O3S — CID 92697247

About (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92697247) has the molecular formula C29H23ClN2O3S and a molecular weight of 515.03 g/mol. Its IUPAC name is (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92697247
• Molecular Formula: C29H23ClN2O3S
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.11
• IUPAC Name: (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C29H23ClN2O3S/c1-2-20-9-3-5-12-24(20)31-28(33)21-14-15-27-25(17-21)32(18-19-8-7-10-22(30)16-19)29(34)23-11-4-6-13-26(23)36(27)35/h3-17H,2,18H2,1H3,(H,31,33)/t36-/m1/s1
• InChIKey: LUDMWQULESZAEA-PSXMRANNSA-N
• XLogP: 6.48
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92697247) is (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCc1ccccc1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.

What is the InChIKey of (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is LUDMWQULESZAEA-PSXMRANNSA-N. The full InChI is InChI=1S/C29H23ClN2O3S/c1-2-20-9-3-5-12-24(20)31-28(33)21-14-15-27-25(17-21)32(18-19-8-7-10-22(30)16-19)29(34)23-11-4-6-13-26(23)36(27)35/h3-17H,2,18H2,1H3,(H,31,33)/t36-/m1/s1.

What are the key properties of (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(3-chlorophenyl)methyl]-N-(2-ethylphenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92697247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).