2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

C13H14N2O2S — CID 4237829

IUPAC2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C13H14N2O2S/c1-8-9-4-2-3-5-10(9)11(6-14)13(15-8)18-7-12(16)17/h2-5,7H2,1H3,(H,16,17)
InChIKeyLWWZLNVHDFYGAS-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.32
Rot. Bonds3

About 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid

2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (PubChem CID 4237829) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
PubChem CID4237829
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C13H14N2O2S/c1-8-9-4-2-3-5-10(9)11(6-14)13(15-8)18-7-12(16)17/h2-5,7H2,1H3,(H,16,17)
InChIKeyLWWZLNVHDFYGAS-UHFFFAOYSA-N
XLogP2.32
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (CID 4237829) is 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is LWWZLNVHDFYGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-9-4-2-3-5-10(9)11(6-14)13(15-8)18-7-12(16)17/h2-5,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 262.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 4237829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).