6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid

C39H53N3O5S — CID 11765094

About 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid

6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 11765094) has the molecular formula C39H53N3O5S and a molecular weight of 675.94 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 11765094
• Molecular Formula: C39H53N3O5S
• Molecular Weight: 675.94 g/mol
• Exact Mass: 675.37
• IUPAC Name: 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)O)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC
• InChI: InChI=1S/C39H53N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-22-20-25-32(46-3)34(28)36-33(37(43)44)27(2)40-31(35(36)38(45)47-4)26-48-39-41-29-23-18-19-24-30(29)42-39/h18-20,22-25,36,40H,5-17,21,26H2,1-4H3,(H,41,42)(H,43,44)
• InChIKey: ZFWDQVMJMQZCBZ-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 113.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.94
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid (CID 11765094) is 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid is CCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)O)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC.

What is the InChIKey of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is ZFWDQVMJMQZCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N3O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28-22-20-25-32(46-3)34(28)36-33(37(43)44)27(2)40-31(35(36)38(45)47-4)26-48-39-41-29-23-18-19-24-30(29)42-39/h18-20,22-25,36,40H,5-17,21,26H2,1-4H3,(H,41,42)(H,43,44).

What are the key properties of 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid?

6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 675.94 g/mol, XLogP of 9.47, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 11765094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).