N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C20H18N4O2S3 — CID 60564162

About N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 60564162) has the molecular formula C20H18N4O2S3 and a molecular weight of 442.59 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 60564162
• Molecular Formula: C20H18N4O2S3
• Molecular Weight: 442.59 g/mol
• Exact Mass: 442.06
• IUPAC Name: N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2sc3nc(CSc4nccs4)[nH]c(=O)c3c2C)c(C)c1
• InChI: InChI=1S/C20H18N4O2S3/c1-10-4-5-13(11(2)8-10)22-18(26)16-12(3)15-17(25)23-14(24-19(15)29-16)9-28-20-21-6-7-27-20/h4-8H,9H2,1-3H3,(H,22,26)(H,23,24,25)
• InChIKey: GXUQSXQCSKBIKQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 60564162) is N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3nc(CSc4nccs4)[nH]c(=O)c3c2C)c(C)c1.

What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

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

What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide?

N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 60564162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).