(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C15H19N3O4S — CID 163126505

About (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 163126505) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 163126505
• Molecular Formula: C15H19N3O4S
• Molecular Weight: 337.40 g/mol
• Exact Mass: 337.11
• IUPAC Name: (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: COc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@@H]32)cc1
• InChI: InChI=1S/C15H19N3O4S/c1-22-8-4-2-7(3-5-8)18-12-9(14(16)21)6-10(19)13(20)11(12)17-15(18)23/h2-5,9-13,19-20H,6H2,1H3,(H2,16,21)(H,17,23)/t9-,10-,11-,12+,13+/m1/s1
• InChIKey: DMZWZACHNOUCFP-KVSVUVNWSA-N
• XLogP: -0.65
• TPSA: 108.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.40
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 163126505) is (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1ccc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@@H]32)cc1.

What is the InChIKey of (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is DMZWZACHNOUCFP-KVSVUVNWSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-22-8-4-2-7(3-5-8)18-12-9(14(16)21)6-10(19)13(20)11(12)17-15(18)23/h2-5,9-13,19-20H,6H2,1H3,(H2,16,21)(H,17,23)/t9-,10-,11-,12+,13+/m1/s1.

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

(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 337.40 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163126505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).