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

C20H20N6O2S2 — CID 56535168

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

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 56535168) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
• PubChem CID: 56535168
• Molecular Formula: C20H20N6O2S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.11
• IUPAC Name: 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
• SMILES: Cc1ccc(-c2csc3ncn(CCC(=O)NCc4n[nH]c(=S)n4C)c(=O)c23)cc1
• InChI: InChI=1S/C20H20N6O2S2/c1-12-3-5-13(6-4-12)14-10-30-18-17(14)19(28)26(11-22-18)8-7-16(27)21-9-15-23-24-20(29)25(15)2/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H,24,29)
• InChIKey: KQDMIWAEMRYBQX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 97.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	2.93
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-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide?

The IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide (CID 56535168) is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide.

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

The canonical SMILES for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCc4n[nH]c(=S)n4C)c(=O)c23)cc1.

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

The InChIKey is KQDMIWAEMRYBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-12-3-5-13(6-4-12)14-10-30-18-17(14)19(28)26(11-22-18)8-7-16(27)21-9-15-23-24-20(29)25(15)2/h3-6,10-11H,7-9H2,1-2H3,(H,21,27)(H,24,29).

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

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 56535168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).