[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C19H18N2O4S — CID 8627982

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S/c1-20-19(24)14-7-9-15(10-8-14)21-17(22)13-25-18(23)11-12-26-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,24)(H,21,22)/b12-11+
InChIKeyIMFYBUNUYBYMBW-VAWYXSNFSA-N
MW370.43 g/mol
LogP2.83
Rot. Bonds7

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627982) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627982
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)cc1
InChIInChI=1S/C19H18N2O4S/c1-20-19(24)14-7-9-15(10-8-14)21-17(22)13-25-18(23)11-12-26-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,24)(H,21,22)/b12-11+
InChIKeyIMFYBUNUYBYMBW-VAWYXSNFSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816941
bis(2-anilino-2-oxoethyl) (E)-but-2-enedioate
CID 9010738
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286103
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627927
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 40676131
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627982) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is CNC(=O)c1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is IMFYBUNUYBYMBW-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-20-19(24)14-7-9-15(10-8-14)21-17(22)13-25-18(23)11-12-26-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,24)(H,21,22)/b12-11+.
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 370.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).