4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid

C13H16FNO4S — CID 80557139

IUPAC4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCC(C)NC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-8(6-19-2)15-12(16)7-20-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLILIOEUQAYGMPZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.77
Rot. Bonds7

About 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid

4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 80557139) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID80557139
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCC(C)NC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-8(6-19-2)15-12(16)7-20-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLILIOEUQAYGMPZ-UHFFFAOYSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815
6-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304778
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120
4-fluoro-3-[2-hydroxy-3-(2-methoxyethoxy)propyl]sulfanylbenzoic acid
CID 106988391
3-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80556389
5-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63941429
4-fluoro-3-(4-methoxy-4-oxobutyl)sulfanylbenzoic acid
CID 80556984
4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid
CID 107673588
4-fluoro-3-[2-(trifluoromethoxy)ethylsulfanyl]benzoic acid
CID 80557090
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 80557139) is 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid is COCC(C)NC(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is LILIOEUQAYGMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8(6-19-2)15-12(16)7-20-11-5-9(13(17)18)3-4-10(11)14/h3-5,8H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80557139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).