4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid

C19H19FN2O3S — CID 58215099

IUPAC4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid
SMILESO=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)O)cc1
InChIInChI=1S/C19H19FN2O3S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25/h3-8,12,18H,1-2,9-11H2,(H,24,25)/t18-/m0/s1
InChIKeyRAVWSGLMGSIROV-SFHVURJKSA-N
MW374.44 g/mol
LogP2.96
Rot. Bonds3

About 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid

4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid (PubChem CID 58215099) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid
PubChem CID58215099
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid
SMILESO=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)O)cc1
InChIInChI=1S/C19H19FN2O3S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25/h3-8,12,18H,1-2,9-11H2,(H,24,25)/t18-/m0/s1
InChIKeyRAVWSGLMGSIROV-SFHVURJKSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The IUPAC name of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid (CID 58215099) is 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The canonical SMILES for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid is O=C1[C@@H](N2CCCc3cc(F)ccc32)CCN1c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
The InChIKey is RAVWSGLMGSIROV-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-14-3-8-17-13(12-14)2-1-10-22(17)18-9-11-21(19(18)23)15-4-6-16(7-5-15)26(24)25/h3-8,12,18H,1-2,9-11H2,(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid?
4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid has a molecular weight of 374.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]benzenesulfinic acid is sourced from PubChem (CID 58215099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).