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

C20H21F2N5O5S — CID 3336262

IUPAC2-O-ethyl 4-O-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H21F2N5O5S/c1-6-31-19(30)13-10(5)12(18(29)32-8(2)3)17(33-13)25-16(28)15-24-20-23-9(4)7-11(14(21)22)27(20)26-15/h7-8,14H,6H2,1-5H3,(H,25,28)
InChIKeyCYPQAWYZUAZTIY-UHFFFAOYSA-N
MW481.48 g/mol
LogP3.73
Rot. Bonds7

About 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3336262) has the molecular formula C20H21F2N5O5S and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID3336262
Molecular FormulaC20H21F2N5O5S
Molecular Weight481.48 g/mol
Exact Mass481.12
IUPAC Name2-O-ethyl 4-O-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C20H21F2N5O5S/c1-6-31-19(30)13-10(5)12(18(29)32-8(2)3)17(33-13)25-16(28)15-24-20-23-9(4)7-11(14(21)22)27(20)26-15/h7-8,14H,6H2,1-5H3,(H,25,28)
InChIKeyCYPQAWYZUAZTIY-UHFFFAOYSA-N
XLogP3.73
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3336262) is 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 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-propan-2-yl 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(C)C)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propan-2-yl 5-[[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is CYPQAWYZUAZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O5S/c1-6-31-19(30)13-10(5)12(18(29)32-8(2)3)17(33-13)25-16(28)15-24-20-23-9(4)7-11(14(21)22)27(20)26-15/h7-8,14H,6H2,1-5H3,(H,25,28).
What are the key properties of 2-O-ethyl 4-O-propan-2-yl 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-propan-2-yl 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 481.48 g/mol, XLogP of 3.73, 7 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-propan-2-yl 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 3336262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).