[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C18H14N2O3S — CID 8627315

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C18H14N2O3S/c19-12-14-6-4-5-9-16(14)20-17(21)13-23-18(22)10-11-24-15-7-2-1-3-8-15/h1-11H,13H2,(H,20,21)/b11-10+
InChIKeyDXQILLSUNSWDPG-ZHACJKMWSA-N
MW338.39 g/mol
LogP3.35
Rot. Bonds6

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

[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627315) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627315
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESN#Cc1ccccc1NC(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C18H14N2O3S/c19-12-14-6-4-5-9-16(14)20-17(21)13-23-18(22)10-11-24-15-7-2-1-3-8-15/h1-11H,13H2,(H,20,21)/b11-10+
InChIKeyDXQILLSUNSWDPG-ZHACJKMWSA-N
XLogP3.35
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627547
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881486
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(2-cyanoanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2346093

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627315) is [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is N#Cc1ccccc1NC(=O)COC(=O)/C=C/Sc1ccccc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is DXQILLSUNSWDPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H14N2O3S/c19-12-14-6-4-5-9-16(14)20-17(21)13-23-18(22)10-11-24-15-7-2-1-3-8-15/h1-11H,13H2,(H,20,21)/b11-10+.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 338.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).