2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid

C12H10FNO3S — CID 11161467

IUPAC2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid
SMILESCn1cc(SCC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C12H10FNO3S/c1-14-5-10(18-6-11(15)16)12(17)8-3-2-7(13)4-9(8)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyUBAWWXPKXVYHNE-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.85
Rot. Bonds3

About 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid

2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid (PubChem CID 11161467) has the molecular formula C12H10FNO3S and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid
PubChem CID11161467
Molecular FormulaC12H10FNO3S
Molecular Weight267.28 g/mol
Exact Mass267.04
IUPAC Name2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid
SMILESCn1cc(SCC(=O)O)c(=O)c2ccc(F)cc21
InChIInChI=1S/C12H10FNO3S/c1-14-5-10(18-6-11(15)16)12(17)8-3-2-7(13)4-9(8)14/h2-5H,6H2,1H3,(H,15,16)
InChIKeyUBAWWXPKXVYHNE-UHFFFAOYSA-N
XLogP1.85
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid (CID 11161467) is 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid is Cn1cc(SCC(=O)O)c(=O)c2ccc(F)cc21.
What is the InChIKey of 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid?
The InChIKey is UBAWWXPKXVYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO3S/c1-14-5-10(18-6-11(15)16)12(17)8-3-2-7(13)4-9(8)14/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid?
2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid has a molecular weight of 267.28 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1-methyl-4-oxoquinolin-3-yl)sulfanylacetic acid is sourced from PubChem (CID 11161467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).