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

C22H22N4O4S — CID 990441

IUPAC3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C22H22N4O4S/c1-5-30-21(28)19-24-26(15-10-7-6-9-13(15)2)22-23-14(3)17(20(27)29-4)18(25(19)22)16-11-8-12-31-16/h6-12,18H,5H2,1-4H3/t18-/m1/s1
InChIKeyHBZUTJWBBWXFBB-GOSISDBHSA-N
MW438.51 g/mol
LogP3.61
Rot. Bonds5

About 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (PubChem CID 990441) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
PubChem CID990441
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2C)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12
InChIInChI=1S/C22H22N4O4S/c1-5-30-21(28)19-24-26(15-10-7-6-9-13(15)2)22-23-14(3)17(20(27)29-4)18(25(19)22)16-11-8-12-31-16/h6-12,18H,5H2,1-4H3/t18-/m1/s1
InChIKeyHBZUTJWBBWXFBB-GOSISDBHSA-N
XLogP3.61
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate (CID 990441) is 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2C)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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate?
The InChIKey is HBZUTJWBBWXFBB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-5-30-21(28)19-24-26(15-10-7-6-9-13(15)2)22-23-14(3)17(20(27)29-4)18(25(19)22)16-11-8-12-31-16/h6-12,18H,5H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-O-ethyl 6-O-methyl (5S)-7-methyl-1-(2-methylphenyl)-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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate has a molecular weight of 438.51 g/mol, XLogP of 3.61, 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-(2-methylphenyl)-5-thiophen-2-yl-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate is sourced from PubChem (CID 990441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).