ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

C32H28ClN3O4S — CID 121276451

About ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate

ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (PubChem CID 121276451) has the molecular formula C32H28ClN3O4S and a molecular weight of 586.11 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
• PubChem CID: 121276451
• Molecular Formula: C32H28ClN3O4S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.15
• IUPAC Name: ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
• SMILES: CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3Cl)CCCC4)cc1)CC2
• InChI: InChI=1S/C32H28ClN3O4S/c1-2-40-32(39)27-18-21-15-16-36(26-10-6-4-8-23(26)28(21)41-27)31(38)19-11-13-22(14-12-19)34-30(37)24-17-20-7-3-5-9-25(20)35-29(24)33/h4,6,8,10-14,17-18H,2-3,5,7,9,15-16H2,1H3,(H,34,37)
• InChIKey: NCTXOEXBFBTZIO-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?

The IUPAC name of ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate (CID 121276451) is ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is CCOC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3Cl)CCCC4)cc1)CC2.

What is the InChIKey of ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?

The InChIKey is NCTXOEXBFBTZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4S/c1-2-40-32(39)27-18-21-15-16-36(26-10-6-4-8-23(26)28(21)41-27)31(38)19-11-13-22(14-12-19)34-30(37)24-17-20-7-3-5-9-25(20)35-29(24)33/h4,6,8,10-14,17-18H,2-3,5,7,9,15-16H2,1H3,(H,34,37).

What are the key properties of ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate?

ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate has a molecular weight of 586.11 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[(2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate is sourced from PubChem (CID 121276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).