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

C18H23ClN4O4S — CID 163118336

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

(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 163118336) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 163118336
• Molecular Formula: C18H23ClN4O4S
• Molecular Weight: 426.93 g/mol
• Exact Mass: 426.11
• IUPAC Name: (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: CC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]21
• InChI: InChI=1S/C18H23ClN4O4S/c1-9(24)20-6-7-21-17(27)12-8-13(25)16(26)14-15(12)23(18(28)22-14)11-4-2-10(19)3-5-11/h2-5,12-16,25-26H,6-8H2,1H3,(H,20,24)(H,21,27)(H,22,28)/t12-,13+,14-,15+,16-/m0/s1
• InChIKey: AQFCNERTLCFDCD-NPJQDHAYSA-N
• XLogP: -0.23
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.93
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 163118336) is (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

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

The canonical SMILES for (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is CC(=O)NCCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2NC(=S)N(c3ccc(Cl)cc3)[C@@H]21.

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

The InChIKey is AQFCNERTLCFDCD-NPJQDHAYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-9(24)20-6-7-21-17(27)12-8-13(25)16(26)14-15(12)23(18(28)22-14)11-4-2-10(19)3-5-11/h2-5,12-16,25-26H,6-8H2,1H3,(H,20,24)(H,21,27)(H,22,28)/t12-,13+,14-,15+,16-/m0/s1.

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

(3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 426.93 g/mol, XLogP of -0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,7R,7aS)-N-(2-acetamidoethyl)-3-(4-chlorophenyl)-6,7-dihydroxy-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 163118336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).