ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate

C13H14N2O2S — CID 4078500

IUPACethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2S/c1-3-17-13(16)11(8-14)12(18)15-10-6-4-9(2)5-7-10/h4-7,15,18H,3H2,1-2H3
InChIKeyZQBXYXGDRIPUPD-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.63
Rot. Bonds4

About ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate

ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate (PubChem CID 4078500) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
PubChem CID4078500
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
SMILESCCOC(=O)C(C#N)=C(S)Nc1ccc(C)cc1
InChIInChI=1S/C13H14N2O2S/c1-3-17-13(16)11(8-14)12(18)15-10-6-4-9(2)5-7-10/h4-7,15,18H,3H2,1-2H3
InChIKeyZQBXYXGDRIPUPD-UHFFFAOYSA-N
XLogP2.63
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.63
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'}

Analyze ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyano-3-(2-methoxyanilino)-3-sulfanylprop-2-enoate
CID 5182354
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
CID 159853173
CID 159853173
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
CID 43836129
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
CID 10593014
ethyl (E)-3-[4-(4-chlorophenoxy)anilino]-2-cyano-3-methylsulfanylprop-2-enoate
CID 10834180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate (CID 4078500) is ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate is CCOC(=O)C(C#N)=C(S)Nc1ccc(C)cc1.
What is the InChIKey of ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate?
The InChIKey is ZQBXYXGDRIPUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-3-17-13(16)11(8-14)12(18)15-10-6-4-9(2)5-7-10/h4-7,15,18H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate?
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate has a molecular weight of 262.33 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate is sourced from PubChem (CID 4078500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).