2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

C11H13FN2O3S — CID 114234233

IUPAC2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-14(2)10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,5,13H2,1-2H3,(H,16,17)
InChIKeyGUGYPSXKVQBLLJ-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.29
Rot. Bonds4

About 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid

2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (PubChem CID 114234233) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
PubChem CID114234233
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
SMILESCN(C)C(=O)CSc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-14(2)10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,5,13H2,1-2H3,(H,16,17)
InChIKeyGUGYPSXKVQBLLJ-UHFFFAOYSA-N
XLogP1.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 114234187
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
CID 63857410
2-(4-amino-2,6-difluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 61357517
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
2-(2-acetyl-4-fluoro-5-methylphenyl)sulfanyl-N,N-dimethylacetamide
CID 114233846
2-(2-amino-4,5-difluorophenyl)sulfanyl-N,N-diethylacetamide
CID 112751943
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-fluorobenzoic acid
CID 62884133
ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate
CID 107260171
3-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfanyl-4-fluorobenzoic acid
CID 80557073
2-[(6-amino-1-oxo-2,3-dihydroisoindol-5-yl)sulfanyl]-N,N-dimethylacetamide
CID 112751730
2-(2-amino-5-bromo-4-fluorophenyl)sulfanyl-N,N-diethylacetamide
CID 114233327

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid (CID 114234233) is 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is CN(C)C(=O)CSc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
The InChIKey is GUGYPSXKVQBLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-14(2)10(15)5-18-9-3-6(11(16)17)8(13)4-7(9)12/h3-4H,5,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid?
2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-4-fluorobenzoic acid is sourced from PubChem (CID 114234233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).