6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid

C14H12FNO3S — CID 139666137

IUPAC6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C14H12FNO3S/c15-10-5-8-12(6-11(10)16-3-1-2-4-16)20-7-9(13(8)17)14(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyQSHXRZMIEWNGSO-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.70
Rot. Bonds2

About 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid

6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid (PubChem CID 139666137) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid
PubChem CID139666137
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid
SMILESO=C(O)c1csc2cc(N3CCCC3)c(F)cc2c1=O
InChIInChI=1S/C14H12FNO3S/c15-10-5-8-12(6-11(10)16-3-1-2-4-16)20-7-9(13(8)17)14(18)19/h5-7H,1-4H2,(H,18,19)
InChIKeyQSHXRZMIEWNGSO-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
6-fluoro-1-(methylamino)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 13387914
6-fluoro-1-[(2-fluorophenyl)methyl]-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 94674833
6-fluoro-1-(methylamino)-7-(4-methyl-1,4-diazepan-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45259291
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
6-fluoro-1-(2-fluoro-4-nitrophenyl)-4-oxo-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 5270922
2,7-difluoro-3,6-di(piperidin-1-yl)xanthen-9-one
CID 56956701
2,7-difluoro-10-methyl-3,6-di(piperidin-1-yl)acridin-9-one
CID 56956863
potassium;1-ethyl-6-fluoro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid;hydride
CID 173371449
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid?
The IUPAC name of 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid (CID 139666137) is 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid?
The canonical SMILES for 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid is O=C(O)c1csc2cc(N3CCCC3)c(F)cc2c1=O.
What is the InChIKey of 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid?
The InChIKey is QSHXRZMIEWNGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-10-5-8-12(6-11(10)16-3-1-2-4-16)20-7-9(13(8)17)14(18)19/h5-7H,1-4H2,(H,18,19).
What are the key properties of 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid?
6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-oxo-7-pyrrolidin-1-ylthiochromene-3-carboxylic acid is sourced from PubChem (CID 139666137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).