ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate

C11H11NO2S — CID 3381600

IUPACethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccsc1C
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)10(7-12)6-9-4-5-15-8(9)2/h4-6H,3H2,1-2H3
InChIKeyNMSFHVABQGSFLO-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate

ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate (PubChem CID 3381600) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
PubChem CID3381600
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1ccsc1C
InChIInChI=1S/C11H11NO2S/c1-3-14-11(13)10(7-12)6-9-4-5-15-8(9)2/h4-6H,3H2,1-2H3
InChIKeyNMSFHVABQGSFLO-UHFFFAOYSA-N
XLogP2.53
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-6-hydroxybenzoic acid
CID 139578136
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (Z)-2-cyano-3-[4-[(E)-2-cyano-5-hydroxy-3-oxopent-1-en-4-ynyl]phenyl]prop-2-enoate
CID 157179628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate (CID 3381600) is ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1ccsc1C.
What is the InChIKey of ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
The InChIKey is NMSFHVABQGSFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-3-14-11(13)10(7-12)6-9-4-5-15-8(9)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate?
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate has a molecular weight of 221.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 3381600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).