6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C30H26ClN3OS — CID 140513848

About 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 140513848) has the molecular formula C30H26ClN3OS and a molecular weight of 512.08 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 140513848
• Molecular Formula: C30H26ClN3OS
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.15
• IUPAC Name: 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCc1ccc(NC(C)NC(=O)c2ccc3c(c2)N=C(c2cccc(Cl)c2)c2ccccc2S3)cc1
• InChI: InChI=1S/C30H26ClN3OS/c1-3-20-11-14-24(15-12-20)32-19(2)33-30(35)22-13-16-28-26(18-22)34-29(21-7-6-8-23(31)17-21)25-9-4-5-10-27(25)36-28/h4-19,32H,3H2,1-2H3,(H,33,35)
• InChIKey: KUJZAFMHRKZQHG-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 53.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 140513848) is 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide is CCc1ccc(NC(C)NC(=O)c2ccc3c(c2)N=C(c2cccc(Cl)c2)c2ccccc2S3)cc1.

What is the InChIKey of 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is KUJZAFMHRKZQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3OS/c1-3-20-11-14-24(15-12-20)32-19(2)33-30(35)22-13-16-28-26(18-22)34-29(21-7-6-8-23(31)17-21)25-9-4-5-10-27(25)36-28/h4-19,32H,3H2,1-2H3,(H,33,35).

What are the key properties of 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 140513848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).