2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

C11H12FNO4S — CID 113427666

IUPAC2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-17-9-3-2-7(4-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIFPZJPPKRLOTMX-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.59
Rot. Bonds6

About 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid

2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (PubChem CID 113427666) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
PubChem CID113427666
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
SMILESCOc1ccc(NC(=O)CSCC(=O)O)cc1F
InChIInChI=1S/C11H12FNO4S/c1-17-9-3-2-7(4-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyIFPZJPPKRLOTMX-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
2-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]sulfanylacetic acid
CID 115569395
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
2-[2-[4-(methoxycarbonylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569386
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
2-[2-(3-fluoro-4-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427829
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242624
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 110776473
2-(cyclopropylmethylamino)-N-(3-fluoro-4-methoxyphenyl)acetamide;hydrochloride
CID 119705687
4-(3-fluoro-4-methoxyanilino)-3-methyl-4-oxobutanoic acid
CID 115164433
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid (CID 113427666) is 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is COc1ccc(NC(=O)CSCC(=O)O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IFPZJPPKRLOTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c1-17-9-3-2-7(4-8(9)12)13-10(14)5-18-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid?
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 113427666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).