5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C13H16BrNO3S — CID 138004153

IUPAC5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)CCN1Cc2cccc(Br)c2CC1C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-19(18)6-5-15-8-9-3-2-4-11(14)10(9)7-12(15)13(16)17/h2-4,12H,5-8H2,1H3,(H,16,17)
InChIKeyUEOIQEBJMRHXRE-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.64
Rot. Bonds4

About 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 138004153) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID138004153
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCS(=O)CCN1Cc2cccc(Br)c2CC1C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-19(18)6-5-15-8-9-3-2-4-11(14)10(9)7-12(15)13(16)17/h2-4,12H,5-8H2,1H3,(H,16,17)
InChIKeyUEOIQEBJMRHXRE-UHFFFAOYSA-N
XLogP1.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 138004153) is 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CS(=O)CCN1Cc2cccc(Br)c2CC1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is UEOIQEBJMRHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-19(18)6-5-15-8-9-3-2-4-11(14)10(9)7-12(15)13(16)17/h2-4,12H,5-8H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 138004153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).