[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H17N5O4S — CID 8521517

IUPAC[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C17H17N5O4S/c1-9-6-10(2)22-17(19-9)20-15(21-22)16(25)26-8-13(24)14-5-4-12(27-14)7-18-11(3)23/h4-6H,7-8H2,1-3H3,(H,18,23)
InChIKeyPUTSQGHHVIFNIT-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.48
Rot. Bonds6

About [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8521517) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8521517
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)s1
InChIInChI=1S/C17H17N5O4S/c1-9-6-10(2)22-17(19-9)20-15(21-22)16(25)26-8-13(24)14-5-4-12(27-14)7-18-11(3)23/h4-6H,7-8H2,1-3H3,(H,18,23)
InChIKeyPUTSQGHHVIFNIT-UHFFFAOYSA-N
XLogP1.48
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8521517) is [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CC(=O)NCc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)s1.
What is the InChIKey of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PUTSQGHHVIFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-9-6-10(2)22-17(19-9)20-15(21-22)16(25)26-8-13(24)14-5-4-12(27-14)7-18-11(3)23/h4-6H,7-8H2,1-3H3,(H,18,23).
What are the key properties of [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 387.42 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8521517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).