2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid

C20H18FNO5S — CID 156876381

IUPAC2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
SMILESCCS(=O)c1cc(=O)c2cc(F)cc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C20H18FNO5S/c1-3-28(26)18-10-17(23)15-9-12(21)8-14(19(15)27-18)11(2)22-16-7-5-4-6-13(16)20(24)25/h4-11,22H,3H2,1-2H3,(H,24,25)
InChIKeySOWGFPDAXXNEPQ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.93
Rot. Bonds6

About 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid

2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid (PubChem CID 156876381) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
PubChem CID156876381
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid
SMILESCCS(=O)c1cc(=O)c2cc(F)cc(C(C)Nc3ccccc3C(=O)O)c2o1
InChIInChI=1S/C20H18FNO5S/c1-3-28(26)18-10-17(23)15-9-12(21)8-14(19(15)27-18)11(2)22-16-7-5-4-6-13(16)20(24)25/h4-11,22H,3H2,1-2H3,(H,24,25)
InChIKeySOWGFPDAXXNEPQ-UHFFFAOYSA-N
XLogP3.93
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
2-[[(1R)-1-[2-(3,5-difluorophenyl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111045
2-[[(1R)-1-(2-ethylsulfanyl-6-methyl-4-oxochromen-8-yl)ethyl]amino]benzoic acid
CID 170694703
2-[1-[2-(4,4-difluoropiperidin-1-yl)-6-fluoro-3-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876614
2-[1-[2-[(2-hydroxy-2-methylpropyl)amino]-6-methyl-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 175509402
2-[1-[2-(5-cyano-1,3-dihydroisoindol-2-yl)-6-fluoro-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876556
2-[[(1R)-1-[2-(2-fluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166111101
2-[1-(6-methyl-4-oxo-2-pyrimidin-2-ylchromen-8-yl)ethylamino]benzoic acid
CID 166111755
2-[1-[6-methyl-4-oxo-2-(triazol-2-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166111528
methyl 2-[1-(2-ethylsulfinyl-3,6-dimethyl-4-oxochromen-8-yl)ethylamino]benzoate
CID 156876504
2-[1-[4-oxo-2-pyridin-2-yl-6-(trifluoromethyl)chromen-8-yl]ethylamino]benzoic acid
CID 166111742
2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
CID 166589503

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid (CID 156876381) is 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid is CCS(=O)c1cc(=O)c2cc(F)cc(C(C)Nc3ccccc3C(=O)O)c2o1.
What is the InChIKey of 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid?
The InChIKey is SOWGFPDAXXNEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-3-28(26)18-10-17(23)15-9-12(21)8-14(19(15)27-18)11(2)22-16-7-5-4-6-13(16)20(24)25/h4-11,22H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid?
2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid has a molecular weight of 403.43 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethylsulfinyl-6-fluoro-4-oxochromen-8-yl)ethylamino]benzoic acid is sourced from PubChem (CID 156876381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).