2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid

C13H14FNO3S — CID 120691997

IUPAC2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C13H14FNO3S/c14-11-2-1-10-6-15(4-3-9(10)5-11)12(16)7-19-8-13(17)18/h1-2,5H,3-4,6-8H2,(H,17,18)
InChIKeyWQMMXVZBOZGIGF-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.53
Rot. Bonds4

About 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid

2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid (PubChem CID 120691997) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid
PubChem CID120691997
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C13H14FNO3S/c14-11-2-1-10-6-15(4-3-9(10)5-11)12(16)7-19-8-13(17)18/h1-2,5H,3-4,6-8H2,(H,17,18)
InChIKeyWQMMXVZBOZGIGF-UHFFFAOYSA-N
XLogP1.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-{3-[(2-Fluorobenzyl)sulfonyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline
CID 3241620
Thioacetic acid S-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxo-propyl] ester
CID 44301410
3,4-dihydroisoquinoline-2(1H)-carboxylic acid
CID 10241865
2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 6736503
2-[(3R)-3-(3,5-difluorophenyl)-5-oxothiomorpholin-4-yl]acetic acid
CID 68707039
5,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70317219
8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89015861
6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89195740
3-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89877688
4-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 89877703
1,1-Difluoro-3,4-dihydroisoquinoline-2-carboxylic acid
CID 89877720
2-fluoro-3,4-dihydro-1H-isoquinolin-2-ium-2-carboxylic acid
CID 89877809

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid (CID 120691997) is 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCc2cc(F)ccc2C1.
What is the InChIKey of 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WQMMXVZBOZGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-11-2-1-10-6-15(4-3-9(10)5-11)12(16)7-19-8-13(17)18/h1-2,5H,3-4,6-8H2,(H,17,18).
What are the key properties of 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid?
2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid has a molecular weight of 283.32 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 120691997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).