5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C27H20ClN3O3S — CID 20860871

About 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860871) has the molecular formula C27H20ClN3O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 20860871
• Molecular Formula: C27H20ClN3O3S
• Molecular Weight: 502.00 g/mol
• Exact Mass: 501.09
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O
• InChI: InChI=1S/C27H20ClN3O3S/c28-21-10-7-18(8-11-21)17-31-23-14-20(26(32)30-16-19-4-3-13-29-15-19)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-15H,16-17H2,(H,30,32)
• InChIKey: QWLFIWWQYSEXFJ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.00
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860871) is 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

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

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2=O.

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

The InChIKey is QWLFIWWQYSEXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3S/c28-21-10-7-18(8-11-21)17-31-23-14-20(26(32)30-16-19-4-3-13-29-15-19)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1-15H,16-17H2,(H,30,32).

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

5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 502.00 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).