[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C12H9ClN2O3S — CID 2359441

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C12H9ClN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3
InChIKeyIIAVEOYTWLWPIO-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.54
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 2359441) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID2359441
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C12H9ClN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3
InChIKeyIIAVEOYTWLWPIO-UHFFFAOYSA-N
XLogP2.54
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-Bromothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2645859
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8254583
[2-(5-Chlorothiophen-2-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 2630084
(2-Oxo-2-thiophen-2-ylethyl) 3-aminopyrazine-2-carboxylate
CID 2566154
[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7604217
[2-(2,5-Dimethylthiophen-3-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7604269
[2-[5-(2-Morpholin-4-yl-2-oxoethyl)thiophen-2-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7627911
(2-Oxo-2-thiophen-2-ylethyl) 5-methylpyrazine-2-carboxylate
CID 7950219
(2-Oxo-2-thiophen-2-ylethyl) pyrazine-2-carboxylate
CID 7985805
[2-(5-Bromothiophen-2-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985807
[2-(5-Methylthiophen-2-yl)-2-oxoethyl] pyrazine-2-carboxylate
CID 8254059

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 2359441) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)c2ccc(Cl)s2)cn1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is IIAVEOYTWLWPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-7-4-15-8(5-14-7)12(17)18-6-9(16)10-2-3-11(13)19-10/h2-5H,6H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 296.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 2359441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).