ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate

C22H20N2O3S — CID 43836129

IUPACethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccccc1)S/C=C/C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O3S/c1-3-27-22(26)19(15-23)21(24-18-7-5-4-6-8-18)28-14-13-20(25)17-11-9-16(2)10-12-17/h4-14,24H,3H2,1-2H3/b14-13+,21-19+
InChIKeyHRTSSJWIXYDECV-SWHSDNCOSA-N
MW392.48 g/mol
LogP4.84
Rot. Bonds8

About ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate

ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate (PubChem CID 43836129) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
PubChem CID43836129
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Nameethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\Nc1ccccc1)S/C=C/C(=O)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O3S/c1-3-27-22(26)19(15-23)21(24-18-7-5-4-6-8-18)28-14-13-20(25)17-11-9-16(2)10-12-17/h4-14,24H,3H2,1-2H3/b14-13+,21-19+
InChIKeyHRTSSJWIXYDECV-SWHSDNCOSA-N
XLogP4.84
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]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 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl (E)-3-benzamido-2-cyano-3-methylsulfanylprop-2-enoate
CID 166593676
ethyl (E)-3-anilino-2-cyano-3-[(E)-4-(4-ethoxyanilino)-4-oxobut-2-enoyl]sulfanylprop-2-enoate
CID 23102185
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
2-methylbutyl (Z)-2-cyano-3-(4-methylphenyl)-3-phenylprop-2-enoate
CID 58021157
ethyl 2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-methylsulfanylprop-2-enoate
CID 4653028
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl (Z)-2-cyano-3-[(4-methylphenyl)sulfonylamino]-3-phenylprop-2-enoate
CID 110191958

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate (CID 43836129) is ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(\Nc1ccccc1)S/C=C/C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The InChIKey is HRTSSJWIXYDECV-SWHSDNCOSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-3-27-22(26)19(15-23)21(24-18-7-5-4-6-8-18)28-14-13-20(25)17-11-9-16(2)10-12-17/h4-14,24H,3H2,1-2H3/b14-13+,21-19+.
What are the key properties of ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate has a molecular weight of 392.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-2-cyano-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-enoate is sourced from PubChem (CID 43836129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).