3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide

C26H23ClN4O2S — CID 4113232

IUPAC3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
SMILESCCc1ccc(NC(=O)CSC(Nc2ccccc2)=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-2-18-8-12-21(13-9-18)29-24(32)17-34-26(31-20-6-4-3-5-7-20)23(16-28)25(33)30-22-14-10-19(27)11-15-22/h3-15,31H,2,17H2,1H3,(H,29,32)(H,30,33)
InChIKeyVMYTXOOOGZVAAD-UHFFFAOYSA-N
MW491.02 g/mol
LogP6.06
Rot. Bonds9

About 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide

3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide (PubChem CID 4113232) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide.

Molecular Properties

Compound Name3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
PubChem CID4113232
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC Name3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
SMILESCCc1ccc(NC(=O)CSC(Nc2ccccc2)=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-2-18-8-12-21(13-9-18)29-24(32)17-34-26(31-20-6-4-3-5-7-20)23(16-28)25(33)30-22-14-10-19(27)11-15-22/h3-15,31H,2,17H2,1H3,(H,29,32)(H,30,33)
InChIKeyVMYTXOOOGZVAAD-UHFFFAOYSA-N
XLogP6.06
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 56.06
H-Bond Donors ≤ 53
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'}

Analyze 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide with MolForge

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Related Compounds

(E)-3-anilino-3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 45105749
3,3-bis(benzylsulfanyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 4624833
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
(E)-3-anilino-2-cyano-3-[(2-fluorophenyl)methylsulfanyl]-N-phenylprop-2-enamide
CID 45105763
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-(4-chlorophenyl)acetamide
CID 22775721
N-(4-chlorophenyl)-2-cyano-3,3-bis(sulfanyl)prop-2-enamide
CID 11197815
2-[2-(4-chlorophenyl)ethylamino]-N-(4-ethylphenyl)acetamide
CID 109002843
2-(4-chlorophenyl)sulfanyl-N-[4-(cyanomethyl)phenyl]acetamide
CID 7603938
N-(4-chlorophenyl)-2-cyano-3-ethoxypent-2-enamide
CID 5109111
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide?
The IUPAC name of 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide (CID 4113232) is 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide.
What is the SMILES notation for 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide?
The canonical SMILES for 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide is CCc1ccc(NC(=O)CSC(Nc2ccccc2)=C(C#N)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide?
The InChIKey is VMYTXOOOGZVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-2-18-8-12-21(13-9-18)29-24(32)17-34-26(31-20-6-4-3-5-7-20)23(16-28)25(33)30-22-14-10-19(27)11-15-22/h3-15,31H,2,17H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide?
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide has a molecular weight of 491.02 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide is sourced from PubChem (CID 4113232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).