ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate

C19H20ClNO3S — CID 92671649

IUPACethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-2-24-19(23)15-8-9-17(16(20)12-15)21-18(22)10-11-25-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)
InChIKeyDDDDRHILWKJJQF-UHFFFAOYSA-N
MW377.89 g/mol
LogP4.78
Rot. Bonds8

About ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate

ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate (PubChem CID 92671649) has the molecular formula C19H20ClNO3S and a molecular weight of 377.89 g/mol. Its IUPAC name is ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
PubChem CID92671649
Molecular FormulaC19H20ClNO3S
Molecular Weight377.89 g/mol
Exact Mass377.09
IUPAC Nameethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H20ClNO3S/c1-2-24-19(23)15-8-9-17(16(20)12-15)21-18(22)10-11-25-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)
InChIKeyDDDDRHILWKJJQF-UHFFFAOYSA-N
XLogP4.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 46771159
ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92673077
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
3-benzylsulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 8797847
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
CID 30396105
3-benzylsulfanyl-N-(2-methoxy-5-methylphenyl)propanamide
CID 8797304
3-benzylsulfanyl-N-(2-methoxyphenyl)propanamide
CID 8797275
ethyl 4-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-3-chlorobenzoate
CID 30304036
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
CID 107808479

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate?
The IUPAC name of ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate (CID 92671649) is ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate.
What is the SMILES notation for ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate?
The canonical SMILES for ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate?
The InChIKey is DDDDRHILWKJJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S/c1-2-24-19(23)15-8-9-17(16(20)12-15)21-18(22)10-11-25-13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22).
What are the key properties of ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate?
ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate has a molecular weight of 377.89 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate is sourced from PubChem (CID 92671649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).