[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate

C21H22N2O4S — CID 18197236

IUPAC[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-12-28-19-7-5-4-6-18(19)23-20(25)14-27-21(26)17-10-8-16(9-11-17)13-22-15(2)24/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyXWBVSPZGHMGJII-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.40
Rot. Bonds9

About [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate

[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate (PubChem CID 18197236) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
PubChem CID18197236
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1
InChIInChI=1S/C21H22N2O4S/c1-3-12-28-19-7-5-4-6-18(19)23-20(25)14-27-21(26)17-10-8-16(9-11-17)13-22-15(2)24/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25)
InChIKeyXWBVSPZGHMGJII-UHFFFAOYSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-N-(2-prop-2-enylsulfanylphenyl)butanamide
CID 54867229
[2-oxo-2-(2-phenylpropylamino)ethyl] 4-(acetamidomethyl)benzoate
CID 18195635
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
[2-(methylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195544
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
CID 18197037
[2-(ethylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195545
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 18276425
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108
[2-(butan-2-ylamino)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195539
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859755
5-amino-4-methyl-N-(2-prop-2-enylsulfanylphenyl)pentanamide
CID 82012481

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate (CID 18197236) is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate is C=CCSc1ccccc1NC(=O)COC(=O)c1ccc(CNC(C)=O)cc1.
What is the InChIKey of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is XWBVSPZGHMGJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-3-12-28-19-7-5-4-6-18(19)23-20(25)14-27-21(26)17-10-8-16(9-11-17)13-22-15(2)24/h3-11H,1,12-14H2,2H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate?
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 398.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18197236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).