3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

C22H19N7OS3 — CID 24659468

About 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide

3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 24659468) has the molecular formula C22H19N7OS3 and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 24659468
• Molecular Formula: C22H19N7OS3
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.08
• IUPAC Name: 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: C=CCn1c(-c2sc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)nc2C)n[nH]c1=S
• InChI: InChI=1S/C22H19N7OS3/c1-4-10-28-18(25-26-22(28)31)17-13(3)23-21(33-17)24-19(30)16-11-15-12(2)27-29(20(15)32-16)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,26,31)(H,23,24,30)
• InChIKey: XYWDZFSODFZSAU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 93.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide (CID 24659468) is 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is C=CCn1c(-c2sc(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)nc2C)n[nH]c1=S.

What is the InChIKey of 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is XYWDZFSODFZSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS3/c1-4-10-28-18(25-26-22(28)31)17-13(3)23-21(33-17)24-19(30)16-11-15-12(2)27-29(20(15)32-16)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,26,31)(H,23,24,30).

What are the key properties of 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide?

3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 493.64 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 24659468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).