1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

C14H17NO4S — CID 106903025

IUPAC1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H17NO4S/c16-14(17)11-7-10-3-1-2-4-13(10)15(8-11)12-5-6-20(18,19)9-12/h1-4,11-12H,5-9H2,(H,16,17)
InChIKeyZYGBWLVFUJXTGA-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.94
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 106903025) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID106903025
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N(C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H17NO4S/c16-14(17)11-7-10-3-1-2-4-13(10)15(8-11)12-5-6-20(18,19)9-12/h1-4,11-12H,5-9H2,(H,16,17)
InChIKeyZYGBWLVFUJXTGA-UHFFFAOYSA-N
XLogP0.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole-2-carboxylic acid
CID 105455172
1-(3-ethylcyclohexyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903079
(4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 25354358
(3R)-N,N-dibenzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 97015464
1-(1,1-dioxothian-4-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 43614759
1-(cyclopropylmethyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902942
1-sulfino-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480773
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
(3S)-N-[(S)-cyclohexyl(phenyl)methyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 124792699
1-(1,1-dioxothiolan-3-yl)-2,3-dihydroindole-6-carboxylic acid
CID 113382464
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]aniline
CID 61058786
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113184749

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 106903025) is 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2N(C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
The InChIKey is ZYGBWLVFUJXTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-14(17)11-7-10-3-1-2-4-13(10)15(8-11)12-5-6-20(18,19)9-12/h1-4,11-12H,5-9H2,(H,16,17).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid?
1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 106903025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).