N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

C20H18N4O2S3 — CID 24539119

About N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide

N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (PubChem CID 24539119) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
• PubChem CID: 24539119
• Molecular Formula: C20H18N4O2S3
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.06
• IUPAC Name: N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide
• SMILES: CCc1cc2c(=O)n(NC(=O)Cn3c(-c4ccc(C)cc4)csc3=S)cnc2s1
• InChI: InChI=1S/C20H18N4O2S3/c1-3-14-8-15-18(29-14)21-11-24(19(15)26)22-17(25)9-23-16(10-28-20(23)27)13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,22,25)
• InChIKey: KECUOTDWBPOEBL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
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 N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The IUPAC name of N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide (CID 24539119) is N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide.

What is the SMILES notation for N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The canonical SMILES for N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is CCc1cc2c(=O)n(NC(=O)Cn3c(-c4ccc(C)cc4)csc3=S)cnc2s1.

What is the InChIKey of N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

The InChIKey is KECUOTDWBPOEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S3/c1-3-14-8-15-18(29-14)21-11-24(19(15)26)22-17(25)9-23-16(10-28-20(23)27)13-6-4-12(2)5-7-13/h4-8,10-11H,3,9H2,1-2H3,(H,22,25).

What are the key properties of N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide?

N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide has a molecular weight of 442.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-2-[4-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetamide is sourced from PubChem (CID 24539119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).