ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C19H17N5O3S2 — CID 118712329

About ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118712329) has the molecular formula C19H17N5O3S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 118712329
• Molecular Formula: C19H17N5O3S2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.08
• IUPAC Name: ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(Cc3n[nH]c(=S)n3-c3ccccc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-10(2)14-16(25)20-12(21-17(14)29-15)9-13-22-23-19(28)24(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,23,28)(H,20,21,25)
• InChIKey: RDYBKHJSWUWJMS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	3.30
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 ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118712329) is ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3n[nH]c(=S)n3-c3ccccc3)[nH]c(=O)c2c1C.

What is the InChIKey of ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is RDYBKHJSWUWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S2/c1-3-27-18(26)15-10(2)14-16(25)20-12(21-17(14)29-15)9-13-22-23-19(28)24(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,23,28)(H,20,21,25).

What are the key properties of ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-methyl-4-oxo-2-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118712329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).