(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

C31H27ClN2O3S — CID 94486661

About (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 94486661) has the molecular formula C31H27ClN2O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 94486661
• Molecular Formula: C31H27ClN2O3S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.14
• IUPAC Name: (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O
• InChI: InChI=1S/C31H27ClN2O3S/c1-21(14-15-22-8-3-2-4-9-22)33-30(35)24-16-17-29-27(19-24)34(20-23-10-7-11-25(32)18-23)31(36)26-12-5-6-13-28(26)38(29)37/h2-13,16-19,21H,14-15,20H2,1H3,(H,33,35)/t21-,38-/m0/s1
• InChIKey: MLFDZQMPNMJLSM-SEYIBYQZSA-N
• XLogP: 6.42
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 94486661) is (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@@]2=O.

What is the InChIKey of (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MLFDZQMPNMJLSM-SEYIBYQZSA-N. The full InChI is InChI=1S/C31H27ClN2O3S/c1-21(14-15-22-8-3-2-4-9-22)33-30(35)24-16-17-29-27(19-24)34(20-23-10-7-11-25(32)18-23)31(36)26-12-5-6-13-28(26)38(29)37/h2-13,16-19,21H,14-15,20H2,1H3,(H,33,35)/t21-,38-/m0/s1.

What are the key properties of (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

(11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 94486661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).