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

C21H20N2O4S — CID 8627861

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H20N2O4S/c24-19(14-27-20(25)12-13-28-16-6-2-1-3-7-16)23-18-9-5-4-8-17(18)21(26)22-15-10-11-15/h1-9,12-13,15H,10-11,14H2,(H,22,26)(H,23,24)/b13-12+
InChIKeyPPEZKKUDMDFQOY-OUKQBFOZSA-N
MW396.47 g/mol
LogP3.37
Rot. Bonds8

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

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627861) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627861
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESO=C(COC(=O)/C=C/Sc1ccccc1)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C21H20N2O4S/c24-19(14-27-20(25)12-13-28-16-6-2-1-3-7-16)23-18-9-5-4-8-17(18)21(26)22-15-10-11-15/h1-9,12-13,15H,10-11,14H2,(H,22,26)(H,23,24)/b13-12+
InChIKeyPPEZKKUDMDFQOY-OUKQBFOZSA-N
XLogP3.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.37
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-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806797
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852438
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778930
2-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethoxy]acetic acid
CID 60662463
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxyacetate
CID 40616539
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608103
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 16519219

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627861) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is O=C(COC(=O)/C=C/Sc1ccccc1)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is PPEZKKUDMDFQOY-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-19(14-27-20(25)12-13-28-16-6-2-1-3-7-16)23-18-9-5-4-8-17(18)21(26)22-15-10-11-15/h1-9,12-13,15H,10-11,14H2,(H,22,26)(H,23,24)/b13-12+.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 396.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).