2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one

C16H19FN2O4S — CID 97156888

IUPAC2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN(CCO)[C@H]2CCS(=O)(=O)C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H19FN2O4S/c17-11-1-2-15-14(7-11)16(21)8-12(18-15)9-19(4-5-20)13-3-6-24(22,23)10-13/h1-2,7-8,13,20H,3-6,9-10H2,(H,18,21)/t13-/m0/s1
InChIKeyOXQCZXWSKFBWDI-ZDUSSCGKSA-N
MW354.40 g/mol
LogP0.65
Rot. Bonds5

About 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one

2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one (PubChem CID 97156888) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one
PubChem CID97156888
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CN(CCO)[C@H]2CCS(=O)(=O)C2)[nH]c2ccc(F)cc12
InChIInChI=1S/C16H19FN2O4S/c17-11-1-2-15-14(7-11)16(21)8-12(18-15)9-19(4-5-20)13-3-6-24(22,23)10-13/h1-2,7-8,13,20H,3-6,9-10H2,(H,18,21)/t13-/m0/s1
InChIKeyOXQCZXWSKFBWDI-ZDUSSCGKSA-N
XLogP0.65
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one with MolForge

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 77095376
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
N-(1,1-dioxothiolan-3-yl)-6-fluoro-N-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 113203737
6-fluoro-2-[[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 97110018
2-amino-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 63110320
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
N-(1,1-dioxothiolan-3-yl)-2-(6-fluoro-1H-indol-3-yl)-N-methyl-2-oxoacetamide
CID 113208590
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
N-(1,1-dioxothiolan-3-yl)-3-(6-fluoro-2-oxo-1H-quinolin-3-yl)-N-methylpropanamide
CID 110674051
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
6-fluoro-2-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-1H-quinolin-4-one
CID 72871549

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one (CID 97156888) is 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one is O=c1cc(CN(CCO)[C@H]2CCS(=O)(=O)C2)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one?
The InChIKey is OXQCZXWSKFBWDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c17-11-1-2-15-14(7-11)16(21)8-12(18-15)9-19(4-5-20)13-3-6-24(22,23)10-13/h1-2,7-8,13,20H,3-6,9-10H2,(H,18,21)/t13-/m0/s1.
What are the key properties of 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one?
2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one has a molecular weight of 354.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 97156888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).