6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

C22H23N5O3S2 — CID 74736902

About 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide

6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (PubChem CID 74736902) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• PubChem CID: 74736902
• Molecular Formula: C22H23N5O3S2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.12
• IUPAC Name: 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
• SMILES: O=C(NCc1cccs1)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12
• InChI: InChI=1S/C22H23N5O3S2/c28-17-11-16(21(30)23-12-15-3-1-10-32-15)19-18(20(17)29)25-22(31)27(19)14-6-4-13(5-7-14)26-9-2-8-24-26/h1-10,16-20,28-29H,11-12H2,(H,23,30)(H,25,31)
• InChIKey: KKSMNZNYIBGQGL-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 102.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	1.42
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 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The IUPAC name of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide (CID 74736902) is 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide.

What is the SMILES notation for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The canonical SMILES for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is O=C(NCc1cccs1)C1CC(O)C(O)C2NC(=S)N(c3ccc(-n4cccn4)cc3)C12.

What is the InChIKey of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

The InChIKey is KKSMNZNYIBGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c28-17-11-16(21(30)23-12-15-3-1-10-32-15)19-18(20(17)29)25-22(31)27(19)14-6-4-13(5-7-14)26-9-2-8-24-26/h1-10,16-20,28-29H,11-12H2,(H,23,30)(H,25,31).

What are the key properties of 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide?

6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-3-(4-pyrazol-1-ylphenyl)-2-sulfanylidene-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 74736902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).