[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate

C19H19ClN2O4S — CID 7827400

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-27-16-5-3-2-4-15(16)22-17(23)12-26-18(24)10-11-21-19(25)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)
InChIKeyWROKPWZSXYAXCW-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.36
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate (PubChem CID 7827400) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
PubChem CID7827400
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O4S/c1-27-16-5-3-2-4-15(16)22-17(23)12-26-18(24)10-11-21-19(25)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23)
InChIKeyWROKPWZSXYAXCW-UHFFFAOYSA-N
XLogP3.36
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827367
4-chloro-N-(2-methylsulfanylphenyl)benzamide
CID 2091832
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827357
4-(4-chlorophenyl)-N-(2-methylsulfanylphenyl)-4-oxobutanamide
CID 38168905
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 31145900
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827108
[2-(cyclopropylamino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827370
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 30386129
[2-(methylamino)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 4795054
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 9364103
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265443

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate (CID 7827400) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate is CSc1ccccc1NC(=O)COC(=O)CCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
The InChIKey is WROKPWZSXYAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-27-16-5-3-2-4-15(16)22-17(23)12-26-18(24)10-11-21-19(25)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,25)(H,22,23).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate has a molecular weight of 406.89 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 7827400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).