1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C21H17N5OS4 — CID 112773120

About 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112773120) has the molecular formula C21H17N5OS4 and a molecular weight of 483.67 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 112773120
• Molecular Formula: C21H17N5OS4
• Molecular Weight: 483.67 g/mol
• Exact Mass: 483.03
• IUPAC Name: 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3nnc(SCc4cccs4)s3)cc12
• InChI: InChI=1S/C21H17N5OS4/c1-13-16-10-17(30-19(16)26(25-13)11-14-6-3-2-4-7-14)18(27)22-20-23-24-21(31-20)29-12-15-8-5-9-28-15/h2-10H,11-12H2,1H3,(H,22,23,27)
• InChIKey: KENCETTZZHFUJR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 112773120) is 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccccc2)c2sc(C(=O)Nc3nnc(SCc4cccs4)s3)cc12.

What is the InChIKey of 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is KENCETTZZHFUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS4/c1-13-16-10-17(30-19(16)26(25-13)11-14-6-3-2-4-7-14)18(27)22-20-23-24-21(31-20)29-12-15-8-5-9-28-15/h2-10H,11-12H2,1H3,(H,22,23,27).

What are the key properties of 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?

1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 483.67 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-methyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112773120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).