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

C24H24N4O3S — CID 11940077

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 11940077) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 11940077
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
• InChI: InChI=1S/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)21-20(22(19)30)27-24(32)28(21)18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,32)/t17-,19-,20-,21-,22+/m1/s1
• InChIKey: PEMKBCSPGLPXQA-FYKMYLNBSA-N
• XLogP: 1.72
• TPSA: 97.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	1.72
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 (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 11940077) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-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)-6,7-dihydroxy-3-naphthalen-1-yl-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)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1cccnc1)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21.

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

The InChIKey is PEMKBCSPGLPXQA-FYKMYLNBSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)21-20(22(19)30)27-24(32)28(21)18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,32)/t17-,19-,20-,21-,22+/m1/s1.

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

(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 1.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11940077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).