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

C21H21N3O3S — CID 40780766

About (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 40780766) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 40780766
• Molecular Formula: C21H21N3O3S
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.13
• IUPAC Name: (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: C#CCNC(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc4ccccc34)[C@@H]21
• InChI: InChI=1S/C21H21N3O3S/c1-2-10-22-20(27)14-11-16(25)19(26)17-18(14)24(21(28)23-17)15-9-5-7-12-6-3-4-8-13(12)15/h1,3-9,14,16-19,25-26H,10-11H2,(H,22,27)(H,23,28)/t14-,16-,17-,18-,19+/m1/s1
• InChIKey: LKKYRIRZPNIPJU-SJQORLFUSA-N
• XLogP: 0.76
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-prop-2-ynyl-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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 40780766) is (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-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-prop-2-ynyl-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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is C#CCNC(=O)[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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is LKKYRIRZPNIPJU-SJQORLFUSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-10-22-20(27)14-11-16(25)19(26)17-18(14)24(21(28)23-17)15-9-5-7-12-6-3-4-8-13(12)15/h1,3-9,14,16-19,25-26H,10-11H2,(H,22,27)(H,23,28)/t14-,16-,17-,18-,19+/m1/s1.

What are the key properties of (3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-naphthalen-1-yl-N-prop-2-ynyl-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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 4 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-prop-2-ynyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 40780766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).