[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

C17H13Cl2NO4S — CID 9478342

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO4S/c18-12-6-5-10(7-13(12)19)14(21)8-24-17(23)11-3-1-2-4-15(11)25-9-16(20)22/h1-7H,8-9H2,(H2,20,22)
InChIKeyGMDTVEOITHNNJL-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.61
Rot. Bonds7

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (PubChem CID 9478342) has the molecular formula C17H13Cl2NO4S and a molecular weight of 398.27 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
PubChem CID9478342
Molecular FormulaC17H13Cl2NO4S
Molecular Weight398.27 g/mol
Exact Mass396.99
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
SMILESNC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO4S/c18-12-6-5-10(7-13(12)19)14(21)8-24-17(23)11-3-1-2-4-15(11)25-9-16(20)22/h1-7H,8-9H2,(H2,20,22)
InChIKeyGMDTVEOITHNNJL-UHFFFAOYSA-N
XLogP3.61
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
[2-(4-butylphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 55443130
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-methylpropanoylamino)benzoate
CID 3976031
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066088
butyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 35718930

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate (CID 9478342) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is NC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
The InChIKey is GMDTVEOITHNNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO4S/c18-12-6-5-10(7-13(12)19)14(21)8-24-17(23)11-3-1-2-4-15(11)25-9-16(20)22/h1-7H,8-9H2,(H2,20,22).
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate has a molecular weight of 398.27 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate is sourced from PubChem (CID 9478342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).