[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone

C28H29N3OS — CID 118127510

About [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone (PubChem CID 118127510) has the molecular formula C28H29N3OS and a molecular weight of 455.63 g/mol. Its IUPAC name is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone.

Molecular Properties

• Compound Name: [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone
• PubChem CID: 118127510
• Molecular Formula: C28H29N3OS
• Molecular Weight: 455.63 g/mol
• Exact Mass: 455.20
• IUPAC Name: [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone
• SMILES: C=C1CC(c2nc3c(C)c(C)ccc3[nH]2)N(C(=O)c2cc(C)sc2-c2ccc(C)c(C)c2)C1
• InChI: InChI=1S/C28H29N3OS/c1-15-11-24(27-29-23-10-8-17(3)20(6)25(23)30-27)31(14-15)28(32)22-13-19(5)33-26(22)21-9-7-16(2)18(4)12-21/h7-10,12-13,24H,1,11,14H2,2-6H3,(H,29,30)
• InChIKey: UHZXDUKWSARABK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.63
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone?

The IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone (CID 118127510) is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone.

What is the SMILES notation for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone?

The canonical SMILES for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone is C=C1CC(c2nc3c(C)c(C)ccc3[nH]2)N(C(=O)c2cc(C)sc2-c2ccc(C)c(C)c2)C1.

What is the InChIKey of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone?

The InChIKey is UHZXDUKWSARABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3OS/c1-15-11-24(27-29-23-10-8-17(3)20(6)25(23)30-27)31(14-15)28(32)22-13-19(5)33-26(22)21-9-7-16(2)18(4)12-21/h7-10,12-13,24H,1,11,14H2,2-6H3,(H,29,30).

What are the key properties of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone?

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone has a molecular weight of 455.63 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-(3,4-dimethylphenyl)-5-methylthiophen-3-yl]methanone is sourced from PubChem (CID 118127510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).