[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C23H21ClN2O5S — CID 3920434

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN2O5S/c1-26(15-10-11-32(29,30)14-15)22(27)13-31-23(28)18-12-21(17-7-2-4-8-19(17)24)25-20-9-5-3-6-16(18)20/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyVFIHQUFBHPPUON-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.36
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 3920434) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID3920434
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN2O5S/c1-26(15-10-11-32(29,30)14-15)22(27)13-31-23(28)18-12-21(17-7-2-4-8-19(17)24)25-20-9-5-3-6-16(18)20/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyVFIHQUFBHPPUON-UHFFFAOYSA-N
XLogP3.36
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[Benzyl(methyl)amino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 2091344
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(5-chlorothiophen-2-yl)quinoline-4-carboxylate
CID 3911617
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 3938639
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 3996045
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4031699
2-Phenyl-4-quinolinecarboxylic acid [2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] ester
CID 4057783
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4305614
[2-[2-Chloro-5-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 4328042
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4578621
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 4875039
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 5146020
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 5976150

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 3920434) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is CN(C(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is VFIHQUFBHPPUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-26(15-10-11-32(29,30)14-15)22(27)13-31-23(28)18-12-21(17-7-2-4-8-19(17)24)25-20-9-5-3-6-16(18)20/h2-9,12,15H,10-11,13-14H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3920434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).