ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate

C15H20ClNO3S — CID 69357752

IUPACethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCCl)cc(SCC)c1
InChIInChI=1S/C15H20ClNO3S/c1-3-20-15(19)11-8-12(10-13(9-11)21-4-2)17-14(18)6-5-7-16/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyWUVKCZITSPJWCD-UHFFFAOYSA-N
MW329.85 g/mol
LogP3.93
Rot. Bonds8

About ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate

ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate (PubChem CID 69357752) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate
PubChem CID69357752
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Nameethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCCl)cc(SCC)c1
InChIInChI=1S/C15H20ClNO3S/c1-3-20-15(19)11-8-12(10-13(9-11)21-4-2)17-14(18)6-5-7-16/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyWUVKCZITSPJWCD-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate 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

ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
ethyl 3-cyano-5-ethylsulfanylbenzoate
CID 91876057
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
ethyl 3-[4-(methylamino)butanoylamino]-5-methylsulfonylbenzoate;hydrochloride
CID 119814718
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate?
The IUPAC name of ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate (CID 69357752) is ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate.
What is the SMILES notation for ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate?
The canonical SMILES for ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate is CCOC(=O)c1cc(NC(=O)CCCCl)cc(SCC)c1.
What is the InChIKey of ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate?
The InChIKey is WUVKCZITSPJWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-3-20-15(19)11-8-12(10-13(9-11)21-4-2)17-14(18)6-5-7-16/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate?
ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate has a molecular weight of 329.85 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorobutanoylamino)-5-ethylsulfanylbenzoate is sourced from PubChem (CID 69357752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).