2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H27ClN4O3S — CID 124533954

About 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124533954) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124533954
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(Cl)c([N+](=O)[O-])c4)c3C)sc3c2CCCC3)cc1
• InChI: InChI=1S/C29H27ClN4O3S/c1-17-8-10-21(11-9-17)32-28(35)27-23-6-4-5-7-26(23)38-29(27)33-18(2)14-20(19(33)3)16-31-22-12-13-24(30)25(15-22)34(36)37/h8-16H,4-7H2,1-3H3,(H,32,35)/b31-16+
• InChIKey: AGYQWNHWOJPGAV-WCMJOSRZSA-N
• XLogP: 7.91
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124533954) is 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N/c4ccc(Cl)c([N+](=O)[O-])c4)c3C)sc3c2CCCC3)cc1.

What is the InChIKey of 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AGYQWNHWOJPGAV-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-17-8-10-21(11-9-17)32-28(35)27-23-6-4-5-7-26(23)38-29(27)33-18(2)14-20(19(33)3)16-31-22-12-13-24(30)25(15-22)34(36)37/h8-16H,4-7H2,1-3H3,(H,32,35)/b31-16+.

What are the key properties of 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 7.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chloro-3-nitrophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124533954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).