ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate

C14H16N2O2S — CID 134894142

IUPACethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1cccc(C)c1)SC
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(17)12(9-15)13(19-3)16-11-7-5-6-10(2)8-11/h5-8,16H,4H2,1-3H3/b13-12+
InChIKeyOVBCRJJTAAGZMC-OUKQBFOZSA-N
MW276.36 g/mol
LogP3.07
Rot. Bonds5

About ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate

ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate (PubChem CID 134894142) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate
PubChem CID134894142
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1cccc(C)c1)SC
InChIInChI=1S/C14H16N2O2S/c1-4-18-14(17)12(9-15)13(19-3)16-11-7-5-6-10(2)8-11/h5-8,16H,4H2,1-3H3/b13-12+
InChIKeyOVBCRJJTAAGZMC-OUKQBFOZSA-N
XLogP3.07
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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ethyl (2Z)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
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methyl (2Z)-2-cyano-2-(1H-quinolin-2-ylidene)acetate
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Ethyl 2-cyano-3-[(4-methylphenyl)amino]prop-2-enoate
CID 3125196
(Z)-Ethyl2-cyano-3-(p-tolylamino)acrylate
CID 5356373
Ethyl 2-cyano-3-[(4-ethylphenyl)amino]prop-2-enoate
CID 5377084
Ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate
CID 3712241
ethyl (Z)-2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 2741422
Ethyl 2-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-3-[2-(trifluoromethyl)anilino]prop-2-enoate
CID 3701516
Ethyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 244551
Ethyl 2-cyano-3-[(2-ethylphenyl)amino]prop-2-enoate
CID 28043736

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate (CID 134894142) is ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\Nc1cccc(C)c1)SC.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate?
The InChIKey is OVBCRJJTAAGZMC-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-18-14(17)12(9-15)13(19-3)16-11-7-5-6-10(2)8-11/h5-8,16H,4H2,1-3H3/b13-12+.
What are the key properties of ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-methylanilino)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 134894142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).