ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate

C21H19N5O3S — CID 112765262

About ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate (PubChem CID 112765262) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
• PubChem CID: 112765262
• Molecular Formula: C21H19N5O3S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.12
• IUPAC Name: ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2nc(C)cc(C)n2n1
• InChI: InChI=1S/C21H19N5O3S/c1-4-29-20(28)15-11-16(14-8-6-5-7-9-14)30-19(15)24-18(27)17-23-21-22-12(2)10-13(3)26(21)25-17/h5-11H,4H2,1-3H3,(H,24,27)
• InChIKey: DFPIQQUGEJOTNN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate (CID 112765262) is ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1nc2nc(C)cc(C)n2n1.

What is the InChIKey of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate?

The InChIKey is DFPIQQUGEJOTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-4-29-20(28)15-11-16(14-8-6-5-7-9-14)30-19(15)24-18(27)17-23-21-22-12(2)10-13(3)26(21)25-17/h5-11H,4H2,1-3H3,(H,24,27).

What are the key properties of ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate?

ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 112765262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).