ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate

C17H17NO2S — CID 10662041

IUPACethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate
SMILESCCOC(=O)C([14CH3])(C#N)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C17H17NO2S/c1-4-20-16(19)17(3,11-18)14-7-5-13(6-8-14)15-12(2)9-10-21-15/h5-10H,4H2,1-3H3/i3+2
InChIKeyZGCGBQBGEIBCDM-YZRHJBSPSA-N
MW301.39 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate

ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate (PubChem CID 10662041) has the molecular formula C17H17NO2S and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate
PubChem CID10662041
Molecular FormulaC17H17NO2S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate
SMILESCCOC(=O)C([14CH3])(C#N)c1ccc(-c2sccc2C)cc1
InChIInChI=1S/C17H17NO2S/c1-4-20-16(19)17(3,11-18)14-7-5-13(6-8-14)15-12(2)9-10-21-15/h5-10H,4H2,1-3H3/i3+2
InChIKeyZGCGBQBGEIBCDM-YZRHJBSPSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-hydroxy-3-[4-(3-methylthiophen-2-yl)phenyl]butanenitrile
CID 23333843
2-cyano-3-[4-(3-methylthiophen-2-yl)phenyl]but-2-enoic acid
CID 70596166
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]-3-cyano-3-isocyano-2-methylpropanoate
CID 153437653
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-cyano-2-(3-cyano-4-nitrophenyl)propanoate
CID 104572259
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate?
The IUPAC name of ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate (CID 10662041) is ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate?
The canonical SMILES for ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate is CCOC(=O)C([14CH3])(C#N)c1ccc(-c2sccc2C)cc1.
What is the InChIKey of ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate?
The InChIKey is ZGCGBQBGEIBCDM-YZRHJBSPSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-4-20-16(19)17(3,11-18)14-7-5-13(6-8-14)15-12(2)9-10-21-15/h5-10H,4H2,1-3H3/i3+2.
What are the key properties of ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate?
ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate has a molecular weight of 301.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(3-methylthiophen-2-yl)phenyl](314C)propanoate is sourced from PubChem (CID 10662041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).