ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate

C20H19N3O3S — CID 155804067

IUPACethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=C(Nc2ccccc2)SC)cc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-20(25)14-9-11-16(12-10-14)22-18(24)17(13-21)19(27-2)23-15-7-5-4-6-8-15/h4-12,23H,3H2,1-2H3,(H,22,24)
InChIKeyVJGMDMOMGPKMQY-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.01
Rot. Bonds7

About ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate

ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate (PubChem CID 155804067) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
PubChem CID155804067
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=C(Nc2ccccc2)SC)cc1
InChIInChI=1S/C20H19N3O3S/c1-3-26-20(25)14-9-11-16(12-10-14)22-18(24)17(13-21)19(27-2)23-15-7-5-4-6-8-15/h4-12,23H,3H2,1-2H3,(H,22,24)
InChIKeyVJGMDMOMGPKMQY-UHFFFAOYSA-N
XLogP4.01
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
(E)-3-anilino-2-cyano-3-[(E)-1,3-dianilino-2-cyano-3-oxoprop-1-enyl]sulfanyl-N-phenylprop-2-enamide
CID 24805692
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
3-anilino-N-(4-chlorophenyl)-2-cyano-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanylprop-2-enamide
CID 4113232
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 4-[(2E)-2-(2-anilino-1-bromo-2-oxoethylidene)hydrazinyl]benzoate
CID 6239554
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
CID 108500099
ethyl 4-[[2-[(4-chlorophenyl)hydrazinylidene]-2-cyanoacetyl]amino]benzoate
CID 155490539
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate (CID 155804067) is ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=C(Nc2ccccc2)SC)cc1.
What is the InChIKey of ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate?
The InChIKey is VJGMDMOMGPKMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-3-26-20(25)14-9-11-16(12-10-14)22-18(24)17(13-21)19(27-2)23-15-7-5-4-6-8-15/h4-12,23H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate?
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate is sourced from PubChem (CID 155804067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).