[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate

C19H13ClN2O6 — CID 46937155

IUPAC[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
InChIKeyOVSAMUIBGQSLDC-INIZCTEOSA-N
MW400.77 g/mol
LogP2.04
Rot. Bonds4

About [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate

[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate (PubChem CID 46937155) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
PubChem CID46937155
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1
InChIInChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
InChIKeyOVSAMUIBGQSLDC-INIZCTEOSA-N
XLogP2.04
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
CID 24883486
benzyl N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamate
CID 11623986
Phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate
CID 11632008
[2-(2-Benzoyl-4-chloroanilino)-2-oxoethyl] benzoate
CID 2426060
7-chloro-N-(4-fluorophenyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 16478704
N-(4-chlorophenyl)-1-oxo-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3921971
N-(3-chlorophenyl)(1-oxoisochroman-3-yl)carboxamide
CID 3157024
Chloroacrone
CID 364453
7-chloro-1-oxo-N-(2-(trifluoromethyl)phenyl)isochroman-3-carboxamide
CID 17015168
N-o-(trifluoromethyl)phenyl-(S)-7-chloro-1-oxo-3-isochromancarboxamide
CID 42100422
(R)-2-(4-chloro-2-(2,2,2-trifluoroacetyl)-phenylamino)-2-oxo-1-phenylethyl pivalate
CID 50916664
Methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877445

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The IUPAC name of [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate (CID 46937155) is [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate.
What is the SMILES notation for [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The canonical SMILES for [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate is CC(=O)O[C@H](C(=O)Nc1cccc2c1C(=O)C(=O)NC2=O)c1cccc(Cl)c1.
What is the InChIKey of [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
The InChIKey is OVSAMUIBGQSLDC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1.
What are the key properties of [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate?
[(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate has a molecular weight of 400.77 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxoisoquinolin-5-yl)amino]ethyl] acetate is sourced from PubChem (CID 46937155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).