[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H19N5O4S — CID 46403168

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cnc2ncnn12
InChIInChI=1S/C18H19N5O4S/c1-3-14-13(8-20-18-21-10-22-23(14)18)17(26)27-9-15(25)16-5-4-12(28-16)6-7-19-11(2)24/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,24)
InChIKeyOBSIEGBJQNQZMO-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.47
Rot. Bonds8

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46403168) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46403168
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cnc2ncnn12
InChIInChI=1S/C18H19N5O4S/c1-3-14-13(8-20-18-21-10-22-23(14)18)17(26)27-9-15(25)16-5-4-12(28-16)6-7-19-11(2)24/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,24)
InChIKeyOBSIEGBJQNQZMO-UHFFFAOYSA-N
XLogP1.47
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46403168) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCC(=O)c2ccc(CCNC(C)=O)s2)cnc2ncnn12.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is OBSIEGBJQNQZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-3-14-13(8-20-18-21-10-22-23(14)18)17(26)27-9-15(25)16-5-4-12(28-16)6-7-19-11(2)24/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,19,24).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 401.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46403168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).