[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate

C13H12N2O3S — CID 7604217

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)s1
InChIInChI=1S/C13H12N2O3S/c1-8-5-10(9(2)19-8)12(16)7-18-13(17)11-6-14-3-4-15-11/h3-6H,7H2,1-2H3
InChIKeyYTHKZWRHSRCUSB-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.19
Rot. Bonds4

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 7604217) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID7604217
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cnccn2)c(C)s1
InChIInChI=1S/C13H12N2O3S/c1-8-5-10(9(2)19-8)12(16)7-18-13(17)11-6-14-3-4-15-11/h3-6H,7H2,1-2H3
InChIKeyYTHKZWRHSRCUSB-UHFFFAOYSA-N
XLogP2.19
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate (CID 7604217) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cnccn2)c(C)s1.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is YTHKZWRHSRCUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-5-10(9(2)19-8)12(16)7-18-13(17)11-6-14-3-4-15-11/h3-6H,7H2,1-2H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 7604217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).