[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C24H21NO4S — CID 2095974

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C24H21NO4S/c1-28-19-9-7-8-18(16-19)14-15-24(27)29-17-23(26)25-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-16H,17H2,1H3,(H,25,26)/b15-14+
InChIKeyFVMGAEOZJAGZQU-CCEZHUSRSA-N
MW419.50 g/mol
LogP5.04
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 2095974) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID2095974
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1
InChIInChI=1S/C24H21NO4S/c1-28-19-9-7-8-18(16-19)14-15-24(27)29-17-23(26)25-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-16H,17H2,1H3,(H,25,26)/b15-14+
InChIKeyFVMGAEOZJAGZQU-CCEZHUSRSA-N
XLogP5.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 2095974) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)c1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is FVMGAEOZJAGZQU-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-28-19-9-7-8-18(16-19)14-15-24(27)29-17-23(26)25-21-12-5-6-13-22(21)30-20-10-3-2-4-11-20/h2-16H,17H2,1H3,(H,25,26)/b15-14+.
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 419.50 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2095974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).