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

C21H20N4O4S — CID 990439

IUPAC3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C21H20N4O4S/c1-4-29-20(27)18-23-25(14-9-6-5-7-10-14)21-22-13(2)16(19(26)28-3)17(24(18)21)15-11-8-12-30-15/h5-12,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyOBVFFEHDPXCOHW-QGZVFWFLSA-N
MW424.48 g/mol
LogP3.30
Rot. Bonds5

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

3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (PubChem CID 990439) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-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)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
PubChem CID990439
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C21H20N4O4S/c1-4-29-20(27)18-23-25(14-9-6-5-7-10-14)21-22-13(2)16(19(26)28-3)17(24(18)21)15-11-8-12-30-15/h5-12,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyOBVFFEHDPXCOHW-QGZVFWFLSA-N
XLogP3.30
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-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)-7-methyl-1-phenyl-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)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (CID 990439) is 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-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)-7-methyl-1-phenyl-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)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12.
What is the InChIKey of 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is OBVFFEHDPXCOHW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-4-29-20(27)18-23-25(14-9-6-5-7-10-14)21-22-13(2)16(19(26)28-3)17(24(18)21)15-11-8-12-30-15/h5-12,17H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl (5S)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.30, 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)-7-methyl-1-phenyl-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 990439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).