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

C23H21ClN2O5S — CID 97066000

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN2O5S/c1-14-21(23(28)31-12-20(27)25-17-9-10-32(29,30)13-17)18-7-2-3-8-19(18)26-22(14)15-5-4-6-16(24)11-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyPRHHKNUVVWDDAL-QGZVFWFLSA-N
MW472.95 g/mol
LogP3.32
Rot. Bonds5

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

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 97066000) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID97066000
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H21ClN2O5S/c1-14-21(23(28)31-12-20(27)25-17-9-10-32(29,30)13-17)18-7-2-3-8-19(18)26-22(14)15-5-4-6-16(24)11-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,27)/t17-/m1/s1
InChIKeyPRHHKNUVVWDDAL-QGZVFWFLSA-N
XLogP3.32
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502142
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502149
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 23821055
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2646694
[2-(diethylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580492
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5001022
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (4E)-4-[(3,4-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 98277801
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2646860
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 6601309
1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2453853

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 97066000) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is PRHHKNUVVWDDAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-14-21(23(28)31-12-20(27)25-17-9-10-32(29,30)13-17)18-7-2-3-8-19(18)26-22(14)15-5-4-6-16(24)11-15/h2-8,11,17H,9-10,12-13H2,1H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 3.32, 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-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 97066000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).