2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C27H27N3O3S — CID 4678980

About 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 4678980) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 4678980
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c(C)c1
• InChI: InChI=1S/C27H27N3O3S/c1-15-9-10-22(16(2)11-15)29-25(31)20(14-28)13-19-12-17(3)30(18(19)4)26-24(27(32)33)21-7-5-6-8-23(21)34-26/h9-13H,5-8H2,1-4H3,(H,29,31)(H,32,33)
• InChIKey: ULIKCZMTWFMORJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 4678980) is 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

What is the SMILES notation for 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1ccc(NC(=O)C(C#N)=Cc2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)c(C)c1.

What is the InChIKey of 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is ULIKCZMTWFMORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-15-9-10-22(16(2)11-15)29-25(31)20(14-28)13-19-12-17(3)30(18(19)4)26-24(27(32)33)21-7-5-6-8-23(21)34-26/h9-13H,5-8H2,1-4H3,(H,29,31)(H,32,33).

What are the key properties of 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 473.60 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 4678980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).