2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C18H17F2N5O5S — CID 3306165

About 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3306165) has the molecular formula C18H17F2N5O5S and a molecular weight of 453.43 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3306165
• Molecular Formula: C18H17F2N5O5S
• Molecular Weight: 453.43 g/mol
• Exact Mass: 453.09
• IUPAC Name: 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC)c1C
• InChI: InChI=1S/C18H17F2N5O5S/c1-5-30-17(28)11-8(3)10(16(27)29-4)15(31-11)23-14(26)13-22-18-21-7(2)6-9(12(19)20)25(18)24-13/h6,12H,5H2,1-4H3,(H,23,26)
• InChIKey: GZQXENPEPQZXTD-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.43
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3306165) is 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC)c1C.

What is the InChIKey of 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is GZQXENPEPQZXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O5S/c1-5-30-17(28)11-8(3)10(16(27)29-4)15(31-11)23-14(26)13-22-18-21-7(2)6-9(12(19)20)25(18)24-13/h6,12H,5H2,1-4H3,(H,23,26).

What are the key properties of 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 453.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-ethyl 4-O-methyl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3306165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).