2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H28BrN3OS — CID 124533969

About 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124533969) has the molecular formula C31H28BrN3OS and a molecular weight of 570.56 g/mol. Its IUPAC name is 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124533969
• Molecular Formula: C31H28BrN3OS
• Molecular Weight: 570.56 g/mol
• Exact Mass: 569.11
• IUPAC Name: 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-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=C(/C#N)c4ccc(Br)cc4)c3C)sc3c2CCCC3)cc1
• InChI: InChI=1S/C31H28BrN3OS/c1-19-8-14-26(15-9-19)34-30(36)29-27-6-4-5-7-28(27)37-31(29)35-20(2)16-23(21(35)3)17-24(18-33)22-10-12-25(32)13-11-22/h8-17H,4-7H2,1-3H3,(H,34,36)/b24-17-
• InChIKey: LNDMMDJJQDHVIF-ULJHMMPZSA-N
• XLogP: 8.42
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124533969) is 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-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-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-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=C(/C#N)c4ccc(Br)cc4)c3C)sc3c2CCCC3)cc1.

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

The InChIKey is LNDMMDJJQDHVIF-ULJHMMPZSA-N. The full InChI is InChI=1S/C31H28BrN3OS/c1-19-8-14-26(15-9-19)34-30(36)29-27-6-4-5-7-28(27)37-31(29)35-20(2)16-23(21(35)3)17-24(18-33)22-10-12-25(32)13-11-22/h8-17H,4-7H2,1-3H3,(H,34,36)/b24-17-.

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

2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124533969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).