3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide

C26H25N3O2S — CID 1135787

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide (PubChem CID 1135787) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide.

Molecular Properties

• Compound Name: 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide
• PubChem CID: 1135787
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide
• SMILES: Cc1ccc(NC(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)Sc2ccc(C)cc2)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-17-5-10-20(11-6-17)27-25(30)24(32-21-12-7-18(2)8-13-21)16-19-9-14-22-23(15-19)29(4)26(31)28(22)3/h5-16H,1-4H3,(H,27,30)
• InChIKey: ORSWPSXPJBRDQC-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide?

The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide (CID 1135787) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide.

What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide?

The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide is Cc1ccc(NC(=O)C(=Cc2ccc3c(c2)n(C)c(=O)n3C)Sc2ccc(C)cc2)cc1.

What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide?

The InChIKey is ORSWPSXPJBRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-17-5-10-20(11-6-17)27-25(30)24(32-21-12-7-18(2)8-13-21)16-19-9-14-22-23(15-19)29(4)26(31)28(22)3/h5-16H,1-4H3,(H,27,30).

What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide?

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide has a molecular weight of 443.57 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-enamide is sourced from PubChem (CID 1135787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).