2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide

C26H24N4OS — CID 4676171

About 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide (PubChem CID 4676171) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
• PubChem CID: 4676171
• Molecular Formula: C26H24N4OS
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.17
• IUPAC Name: 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide
• SMILES: Cc1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)c1
• InChI: InChI=1S/C26H24N4OS/c1-16-7-6-8-21(11-16)30-17(2)12-19(18(30)3)13-20(14-27)25(31)29-26-23(15-28)22-9-4-5-10-24(22)32-26/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,29,31)
• InChIKey: RFKXDCZOUTWNAX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 81.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide (CID 4676171) is 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide is Cc1cccc(-n2c(C)cc(C=C(C#N)C(=O)Nc3sc4c(c3C#N)CCCC4)c2C)c1.

What is the InChIKey of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide?

The InChIKey is RFKXDCZOUTWNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-16-7-6-8-21(11-16)30-17(2)12-19(18(30)3)13-20(14-27)25(31)29-26-23(15-28)22-9-4-5-10-24(22)32-26/h6-8,11-13H,4-5,9-10H2,1-3H3,(H,29,31).

What are the key properties of 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide?

2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 440.57 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 4676171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).