[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C20H23N5O5S — CID 2090256

IUPAC[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)sc(CC)c1C
InChIInChI=1S/C20H23N5O5S/c1-6-13-12(5)15(18(27)29-7-2)17(31-13)22-14(26)9-30-19(28)16-23-20-21-10(3)8-11(4)25(20)24-16/h8H,6-7,9H2,1-5H3,(H,22,26)
InChIKeyYXKUYCSEPIXGEP-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.65
Rot. Bonds7

About [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2090256) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2090256
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)sc(CC)c1C
InChIInChI=1S/C20H23N5O5S/c1-6-13-12(5)15(18(27)29-7-2)17(31-13)22-14(26)9-30-19(28)16-23-20-21-10(3)8-11(4)25(20)24-16/h8H,6-7,9H2,1-5H3,(H,22,26)
InChIKeyYXKUYCSEPIXGEP-UHFFFAOYSA-N
XLogP2.65
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2090256) is [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)sc(CC)c1C.
What is the InChIKey of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is YXKUYCSEPIXGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-6-13-12(5)15(18(27)29-7-2)17(31-13)22-14(26)9-30-19(28)16-23-20-21-10(3)8-11(4)25(20)24-16/h8H,6-7,9H2,1-5H3,(H,22,26).
What are the key properties of [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-ethoxycarbonyl-5-ethyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2090256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).