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

C22H25N3O5S — CID 11940082

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

(3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 11940082) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 11940082
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: COc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@H]32)c1
• InChI: InChI=1S/C22H25N3O5S/c1-29-14-8-13(9-15(10-14)30-2)25-19-16(21(28)23-12-6-4-3-5-7-12)11-17(26)20(27)18(19)24-22(25)31/h3-10,16-20,26-27H,11H2,1-2H3,(H,23,28)(H,24,31)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: ZAHTUEQSBKUSNX-WAPOTWQKSA-N
• XLogP: 1.52
• TPSA: 103.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 11940082) is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-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-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is COc1cc(OC)cc(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@H]32)c1.

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

The InChIKey is ZAHTUEQSBKUSNX-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-29-14-8-13(9-15(10-14)30-2)25-19-16(21(28)23-12-6-4-3-5-7-12)11-17(26)20(27)18(19)24-22(25)31/h3-10,16-20,26-27H,11H2,1-2H3,(H,23,28)(H,24,31)/t16-,17-,18-,19-,20+/m1/s1.

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

(3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-phenyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11940082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).