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

C22H26N4O5S — CID 40780811

About (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780811) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780811
• Molecular Formula: C22H26N4O5S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.16
• IUPAC Name: (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]32)c1
• InChI: InChI=1S/C22H26N4O5S/c1-30-14-6-13(7-15(8-14)31-2)26-19-16(9-17(27)20(28)18(19)25-22(26)32)21(29)24-11-12-4-3-5-23-10-12/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,32)/t16-,17-,18-,19-,20+/m1/s1
• InChIKey: ILYZVDPHZZKEAX-WAPOTWQKSA-N
• XLogP: 0.59
• TPSA: 116.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	0.59
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-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780811) is (3aR,4R,6R,7R,7aR)-3-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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)NCc4cccnc4)[C@H]32)c1.

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

The InChIKey is ILYZVDPHZZKEAX-WAPOTWQKSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-30-14-6-13(7-15(8-14)31-2)26-19-16(9-17(27)20(28)18(19)25-22(26)32)21(29)24-11-12-4-3-5-23-10-12/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,32)/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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 0.59, 6 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-(3,5-dimethoxyphenyl)-6,7-dihydroxy-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).