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

C19H20N2O6S — CID 7508175

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H20N2O6S/c22-17-9-16(20-15-4-2-1-3-14(15)17)19(24)27-10-18(23)21(12-5-6-12)13-7-8-28(25,26)11-13/h1-4,9,12-13H,5-8,10-11H2,(H,20,22)/t13-/m1/s1
InChIKeyYNDYKHLLDYZDGA-CYBMUJFWSA-N
MW404.44 g/mol
LogP0.86
Rot. Bonds5

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

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7508175) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7508175
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C19H20N2O6S/c22-17-9-16(20-15-4-2-1-3-14(15)17)19(24)27-10-18(23)21(12-5-6-12)13-7-8-28(25,26)11-13/h1-4,9,12-13H,5-8,10-11H2,(H,20,22)/t13-/m1/s1
InChIKeyYNDYKHLLDYZDGA-CYBMUJFWSA-N
XLogP0.86
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9417318
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8835243
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
cyclohexylmethyl 4-oxo-1H-quinoline-2-carboxylate
CID 7507953
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-cyanobenzoate
CID 7705308
[2-[[(1R)-1-cyclopropylethyl]-(2,2,2-trifluoroethyl)amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507948
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (CID 7508175) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate is O=C(OCC(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is YNDYKHLLDYZDGA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-17-9-16(20-15-4-2-1-3-14(15)17)19(24)27-10-18(23)21(12-5-6-12)13-7-8-28(25,26)11-13/h1-4,9,12-13H,5-8,10-11H2,(H,20,22)/t13-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7508175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).