N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C22H16FN5OS3 — CID 16550801

About N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 16550801) has the molecular formula C22H16FN5OS3 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 16550801
• Molecular Formula: C22H16FN5OS3
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.05
• IUPAC Name: N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(SCc4ccccc4F)s3)cc12
• InChI: InChI=1S/C22H16FN5OS3/c1-13-16-11-18(31-20(16)28(27-13)15-8-3-2-4-9-15)19(29)24-21-25-26-22(32-21)30-12-14-7-5-6-10-17(14)23/h2-11H,12H2,1H3,(H,24,25,29)
• InChIKey: QTAVBIPMERGQBJ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 16550801) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3nnc(SCc4ccccc4F)s3)cc12.

What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is QTAVBIPMERGQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5OS3/c1-13-16-11-18(31-20(16)28(27-13)15-8-3-2-4-9-15)19(29)24-21-25-26-22(32-21)30-12-14-7-5-6-10-17(14)23/h2-11H,12H2,1H3,(H,24,25,29).

What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 16550801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).