3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

C24H20N6O2S2 — CID 24538562

About 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 24538562) has the molecular formula C24H20N6O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
• PubChem CID: 24538562
• Molecular Formula: C24H20N6O2S2
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.11
• IUPAC Name: 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide
• SMILES: Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)cc1
• InChI: InChI=1S/C24H20N6O2S2/c1-15-7-9-17(10-8-15)21-26-27-24(33)29(21)12-11-19(31)28-30-14-25-22-20(23(30)32)18(13-34-22)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,27,33)(H,28,31)
• InChIKey: MLMWSVNLNGFQQQ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?

The IUPAC name of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 24538562) is 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide.

What is the SMILES notation for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?

The canonical SMILES for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nn2cnc3scc(-c4ccccc4)c3c2=O)cc1.

What is the InChIKey of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?

The InChIKey is MLMWSVNLNGFQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2S2/c1-15-7-9-17(10-8-15)21-26-27-24(33)29(21)12-11-19(31)28-30-14-25-22-20(23(30)32)18(13-34-22)16-5-3-2-4-6-16/h2-10,13-14H,11-12H2,1H3,(H,27,33)(H,28,31).

What are the key properties of 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide?

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 488.60 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 24538562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).