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

C22H19ClN2O5S — CID 2646694

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H19ClN2O5S/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)25-20)22(27)30-12-21(26)24-16-9-10-31(28,29)13-16/h1-8,11,16H,9-10,12-13H2,(H,24,26)/t16-/m1/s1
InChIKeyOKOIIOSYVSQRHY-MRXNPFEDSA-N
MW458.92 g/mol
LogP3.02
Rot. Bonds5

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (PubChem CID 2646694) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
PubChem CID2646694
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C22H19ClN2O5S/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)25-20)22(27)30-12-21(26)24-16-9-10-31(28,29)13-16/h1-8,11,16H,9-10,12-13H2,(H,24,26)/t16-/m1/s1
InChIKeyOKOIIOSYVSQRHY-MRXNPFEDSA-N
XLogP3.02
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081685
[2-(cyclopropylamino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23990884
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 97066000
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780535
N-[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 41093657
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 9081679
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 2646855
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 3974385
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 6601193
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 9330416

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate (CID 2646694) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is OKOIIOSYVSQRHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c23-15-7-5-14(6-8-15)20-11-18(17-3-1-2-4-19(17)25-20)22(27)30-12-21(26)24-16-9-10-31(28,29)13-16/h1-8,11,16H,9-10,12-13H2,(H,24,26)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2646694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).