[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C20H18N4O4S — CID 3905005

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3905005) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 3905005
• Molecular Formula: C20H18N4O4S
• Molecular Weight: 410.46 g/mol
• Exact Mass: 410.10
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
• SMILES: CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H18N4O4S/c1-10-11(2)29-19(22-12(3)25)17(10)20(27)28-9-16(26)13(8-21)18-23-14-6-4-5-7-15(14)24-18/h4-7,26H,9H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: WGOLJWLFZQOWSY-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.46
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 3905005) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(O)=C(C#N)c1nc2ccccc2[nH]1.

What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is WGOLJWLFZQOWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-10-11(2)29-19(22-12(3)25)17(10)20(27)28-9-16(26)13(8-21)18-23-14-6-4-5-7-15(14)24-18/h4-7,26H,9H2,1-3H3,(H,22,25)(H,23,24).

What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3905005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).