3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

C13H14FNO3S — CID 80557060

IUPAC3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCN(C(=O)CSc1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C13H14FNO3S/c1-15(9-3-4-9)12(16)7-19-11-6-8(13(17)18)2-5-10(11)14/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)
InChIKeyFIUKGXBAGSQPSI-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.24
Rot. Bonds5

About 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 80557060) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
PubChem CID80557060
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCN(C(=O)CSc1cc(C(=O)O)ccc1F)C1CC1
InChIInChI=1S/C13H14FNO3S/c1-15(9-3-4-9)12(16)7-19-11-6-8(13(17)18)2-5-10(11)14/h2,5-6,9H,3-4,7H2,1H3,(H,17,18)
InChIKeyFIUKGXBAGSQPSI-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanylbenzoic acid
CID 54957181
4-fluoro-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 80554904
3-(2-bromoprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80556427
3-(2-chloroprop-2-enylsulfanyl)-4-fluorobenzoic acid
CID 80557243
4-fluoro-3-hexylsulfanylbenzoic acid
CID 80556462
3-decylsulfanyl-4-fluorobenzoic acid
CID 80554735
4-fluoro-3-(furan-3-ylmethylsulfanyl)benzoic acid
CID 83172369
4-fluoro-3-(oxan-2-ylmethylsulfanyl)benzoic acid
CID 80556406
2-(2,5-dichlorophenyl)sulfanyl-N-methyl-N-(1-propylpiperidin-4-yl)acetamide
CID 60558573
3-[(E)-but-2-enyl]sulfanyl-4-fluorobenzoic acid
CID 80556531
4-fluoro-3-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557100

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (CID 80557060) is 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is CN(C(=O)CSc1cc(C(=O)O)ccc1F)C1CC1.
What is the InChIKey of 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is FIUKGXBAGSQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-15(9-3-4-9)12(16)7-19-11-6-8(13(17)18)2-5-10(11)14/h2,5-6,9H,3-4,7H2,1H3,(H,17,18).
What are the key properties of 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 80557060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).