methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate

C13H10N4O3S — CID 5093763

IUPACmethyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C
InChIInChI=1S/C13H10N4O3S/c1-7-8(5-14)12(21-10(7)13(19)20-2)17-11(18)9-6-15-3-4-16-9/h3-4,6H,1-2H3,(H,17,18)
InChIKeyTYLVEUJPVHCJMH-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate

methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate (PubChem CID 5093763) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate
PubChem CID5093763
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Namemethyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C
InChIInChI=1S/C13H10N4O3S/c1-7-8(5-14)12(21-10(7)13(19)20-2)17-11(18)9-6-15-3-4-16-9/h3-4,6H,1-2H3,(H,17,18)
InChIKeyTYLVEUJPVHCJMH-UHFFFAOYSA-N
XLogP1.76
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
methyl 5-(diethylcarbamoyl)-4-methyl-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 3505918
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
methyl 5-[(2-chloro-5-nitrobenzoyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 5066487
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrazine-2-carboxamide
CID 7027145
methyl 4-cyano-5-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylthiophene-2-carboxylate
CID 5220525
methyl 4-cyano-3-methyl-5-(nonanoylamino)thiophene-2-carboxylate
CID 4586360
methyl 4-cyano-5-(dodecanoylamino)-3-methylthiophene-2-carboxylate
CID 3554452
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23999884
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate (CID 5093763) is methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cnccn2)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate?
The InChIKey is TYLVEUJPVHCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-7-8(5-14)12(21-10(7)13(19)20-2)17-11(18)9-6-15-3-4-16-9/h3-4,6H,1-2H3,(H,17,18).
What are the key properties of methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate?
methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-3-methyl-5-(pyrazine-2-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 5093763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).