6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C25H27N5O4S — CID 74736816

About 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736816) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 74736816
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: COc1ccccc1CNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12
• InChI: InChI=1S/C25H27N5O4S/c1-34-20-6-3-2-5-15(20)14-26-24(33)18-13-19(31)23(32)21-22(18)30(25(35)28-21)17-9-7-16(8-10-17)29-12-4-11-27-29/h2-12,18-19,21-23,31-32H,13-14H2,1H3,(H,26,33)(H,28,35)
• InChIKey: KVRUZDZMCDAXTM-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 111.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736816) is 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccccc1CNC(=O)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12.

What is the InChIKey of 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is KVRUZDZMCDAXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-34-20-6-3-2-5-15(20)14-26-24(33)18-13-19(31)23(32)21-22(18)30(25(35)28-21)17-9-7-16(8-10-17)29-12-4-11-27-29/h2-12,18-19,21-23,31-32H,13-14H2,1H3,(H,26,33)(H,28,35).

What are the key properties of 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).