3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate

C21H19FN4O4S — CID 990437

IUPAC3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C21H19FN4O4S/c1-4-30-20(28)18-24-26(14-9-7-13(22)8-10-14)21-23-12(2)16(19(27)29-3)17(25(18)21)15-6-5-11-31-15/h5-11,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyIUBDUFWHBLHWHU-QGZVFWFLSA-N
MW442.47 g/mol
LogP3.44
Rot. Bonds5

About 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate

3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (PubChem CID 990437) has the molecular formula C21H19FN4O4S and a molecular weight of 442.47 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
PubChem CID990437
Molecular FormulaC21H19FN4O4S
Molecular Weight442.47 g/mol
Exact Mass442.11
IUPAC Name3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C21H19FN4O4S/c1-4-30-20(28)18-24-26(14-9-7-13(22)8-10-14)21-23-12(2)16(19(27)29-3)17(25(18)21)15-6-5-11-31-15/h5-11,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyIUBDUFWHBLHWHU-QGZVFWFLSA-N
XLogP3.44
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (CID 990437) is 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)C1=NN(c2ccc(F)cc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12.
What is the InChIKey of 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is IUBDUFWHBLHWHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN4O4S/c1-4-30-20(28)18-24-26(14-9-7-13(22)8-10-14)21-23-12(2)16(19(27)29-3)17(25(18)21)15-6-5-11-31-15/h5-11,17H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 442.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl (5S)-1-(4-fluorophenyl)-7-methyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 990437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).