(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C23H25N3O6S — CID 40780731

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

(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780731) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780731
• Molecular Formula: C23H25N3O6S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.15
• IUPAC Name: (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: COc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]21
• InChI: InChI=1S/C23H25N3O6S/c1-30-16-5-3-2-4-12(16)10-24-22(29)14-9-15(27)21(28)19-20(14)26(23(33)25-19)13-6-7-17-18(8-13)32-11-31-17/h2-8,14-15,19-21,27-28H,9-11H2,1H3,(H,24,29)(H,25,33)/t14-,15-,19-,20-,21+/m1/s1
• InChIKey: JXQHLBZBXFRWRR-OSYWVQGVSA-N
• XLogP: 0.91
• TPSA: 112.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	0.91
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 (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780731) is (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]21.

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

The InChIKey is JXQHLBZBXFRWRR-OSYWVQGVSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-30-16-5-3-2-4-12(16)10-24-22(29)14-9-15(27)21(28)19-20(14)26(23(33)25-19)13-6-7-17-18(8-13)32-11-31-17/h2-8,14-15,19-21,27-28H,9-11H2,1H3,(H,24,29)(H,25,33)/t14-,15-,19-,20-,21+/m1/s1.

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

(3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-3-(1,3-benzodioxol-5-yl)-6,7-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).