ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate

C12H17NO2S2 — CID 143914737

IUPACethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
SMILESCC.CCOC(=O)c1sc(SC)c(C#N)c1C
InChIInChI=1S/C10H11NO2S2.C2H6/c1-4-13-9(12)8-6(2)7(5-11)10(14-3)15-8;1-2/h4H2,1-3H3;1-2H3
InChIKeyXQXSLSBYWVBMPI-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.85
Rot. Bonds3

About ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate

ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate (PubChem CID 143914737) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
PubChem CID143914737
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Nameethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate
SMILESCC.CCOC(=O)c1sc(SC)c(C#N)c1C
InChIInChI=1S/C10H11NO2S2.C2H6/c1-4-13-9(12)8-6(2)7(5-11)10(14-3)15-8;1-2/h4H2,1-3H3;1-2H3
InChIKeyXQXSLSBYWVBMPI-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(2-chloroacetyl)amino]-4-cyano-5-methylsulfanylthiophene-2-carboxylate
CID 15474680
(1E)-N-(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)ethanimidate
CID 135468933
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 23774614
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate (CID 143914737) is ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate is CC.CCOC(=O)c1sc(SC)c(C#N)c1C.
What is the InChIKey of ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate?
The InChIKey is XQXSLSBYWVBMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2.C2H6/c1-4-13-9(12)8-6(2)7(5-11)10(14-3)15-8;1-2/h4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate?
ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate has a molecular weight of 271.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-cyano-3-methyl-5-methylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 143914737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).