ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate

C12H12N2O2S — CID 3712241

IUPACethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3
InChIKeyAOZYOXJUXRMICF-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.33
Rot. Bonds4

About ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate

ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate (PubChem CID 3712241) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate
PubChem CID3712241
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Nameethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccccc1
InChIInChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3
InChIKeyAOZYOXJUXRMICF-UHFFFAOYSA-N
XLogP2.33
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2346917
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ethyl (Z)-3-anilinobut-2-enoate
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ethyl (2Z)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 5669085
ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
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CID 310630
(E)-methyl 2-cyano-2-(4-methyl-3-phenylthiazol-2(3H)-ylidene)acetate
CID 660577
Ethyl 2-cyano-3-[2-(methylthio)anilino]acrylate
CID 3426805
3-Phenylamino-but-2-enoic acid ethyl ester
CID 94928
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-iodophenyl)amino]prop-2-enoate
CID 6013301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate?
The IUPAC name of ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate (CID 3712241) is ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate?
The canonical SMILES for ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(S)Nc1ccccc1.
What is the InChIKey of ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate?
The InChIKey is AOZYOXJUXRMICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-2-16-12(15)10(8-13)11(17)14-9-6-4-3-5-7-9/h3-7,14,17H,2H2,1H3.
What are the key properties of ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate?
ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate has a molecular weight of 248.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-2-cyano-3-sulfanylprop-2-enoate is sourced from PubChem (CID 3712241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).