4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid

C25H21N3O2S — CID 2234708

About 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid

4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid (PubChem CID 2234708) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
• PubChem CID: 2234708
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
• SMILES: Cc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C25H21N3O2S/c1-15-11-19(12-20(13-26)17-7-9-18(10-8-17)25(29)30)16(2)28(15)24-22(14-27)21-5-3-4-6-23(21)31-24/h7-12H,3-6H2,1-2H3,(H,29,30)/b20-12-
• InChIKey: MOIWFTZSJFFAJU-NDENLUEZSA-N
• XLogP: 5.67
• TPSA: 89.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid?

The IUPAC name of 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid (CID 2234708) is 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid.

What is the SMILES notation for 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid?

The canonical SMILES for 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid is Cc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)n1-c1sc2c(c1C#N)CCCC2.

What is the InChIKey of 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid?

The InChIKey is MOIWFTZSJFFAJU-NDENLUEZSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-15-11-19(12-20(13-26)17-7-9-18(10-8-17)25(29)30)16(2)28(15)24-22(14-27)21-5-3-4-6-23(21)31-24/h7-12H,3-6H2,1-2H3,(H,29,30)/b20-12-.

What are the key properties of 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid?

4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid has a molecular weight of 427.53 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 2234708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).