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

C15H17N5O3S2 — CID 118713831

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

ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118713831) has the molecular formula C15H17N5O3S2 and a molecular weight of 379.47 g/mol. Its IUPAC name is ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 118713831
• Molecular Formula: C15H17N5O3S2
• Molecular Weight: 379.47 g/mol
• Exact Mass: 379.08
• IUPAC Name: ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1sc2nc(Cc3n[nH]c(=S)n3CC)[nH]c(=O)c2c1C
• InChI: InChI=1S/C15H17N5O3S2/c1-4-20-9(18-19-15(20)24)6-8-16-12(21)10-7(3)11(14(22)23-5-2)25-13(10)17-8/h4-6H2,1-3H3,(H,19,24)(H,16,17,21)
• InChIKey: ZJYMZLQYNBROMK-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.47
LogP ≤ 5	2.33
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 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 118713831) is ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(Cc3n[nH]c(=S)n3CC)[nH]c(=O)c2c1C.

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

The InChIKey is ZJYMZLQYNBROMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S2/c1-4-20-9(18-19-15(20)24)6-8-16-12(21)10-7(3)11(14(22)23-5-2)25-13(10)17-8/h4-6H2,1-3H3,(H,19,24)(H,16,17,21).

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

ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 379.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118713831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).