2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide

C35H32ClN3O3S — CID 5222667

About 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide

2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide (PubChem CID 5222667) has the molecular formula C35H32ClN3O3S and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
• PubChem CID: 5222667
• Molecular Formula: C35H32ClN3O3S
• Molecular Weight: 610.18 g/mol
• Exact Mass: 609.19
• IUPAC Name: 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide
• SMILES: CCCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)c3ccccc3n2)c1
• InChI: InChI=1S/C35H32ClN3O3S/c1-2-3-19-42-25-10-8-9-22(20-25)30-21-28(26-11-4-6-13-29(26)38-30)33(40)39-35-32(27-12-5-7-14-31(27)43-35)34(41)37-24-17-15-23(36)16-18-24/h4,6,8-11,13,15-18,20-21H,2-3,5,7,12,14,19H2,1H3,(H,37,41)(H,39,40)
• InChIKey: YIGRKCIYFLSSFJ-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.18
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?

The IUPAC name of 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide (CID 5222667) is 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?

The canonical SMILES for 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide is CCCCOc1cccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)c3ccccc3n2)c1.

What is the InChIKey of 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?

The InChIKey is YIGRKCIYFLSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN3O3S/c1-2-3-19-42-25-10-8-9-22(20-25)30-21-28(26-11-4-6-13-29(26)38-30)33(40)39-35-32(27-12-5-7-14-31(27)43-35)34(41)37-24-17-15-23(36)16-18-24/h4,6,8-11,13,15-18,20-21H,2-3,5,7,12,14,19H2,1H3,(H,37,41)(H,39,40).

What are the key properties of 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide?

2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide has a molecular weight of 610.18 g/mol, XLogP of 9.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butoxyphenyl)-N-[3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 5222667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).