ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate

C16H15NO2S — CID 4047977

IUPACethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C
InChIInChI=1S/C16H15NO2S/c1-4-19-16(18)14-11(3)13(9-17)15(20-14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3
InChIKeyJWBXTJSUZWEQBC-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.08
Rot. Bonds3

About ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 4047977) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID4047977
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Nameethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C
InChIInChI=1S/C16H15NO2S/c1-4-19-16(18)14-11(3)13(9-17)15(20-14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3
InChIKeyJWBXTJSUZWEQBC-UHFFFAOYSA-N
XLogP4.08
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate (CID 4047977) is ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(C)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is JWBXTJSUZWEQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-4-19-16(18)14-11(3)13(9-17)15(20-14)12-7-5-10(2)6-8-12/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 4047977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).