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

C14H16N2O2S — CID 3145114

IUPAC2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESCCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18)
InChIKeyCRRQXMIAUUQUAU-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.57
Rot. Bonds4

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

2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (PubChem CID 3145114) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
PubChem CID3145114
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESCCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18)
InChIKeyCRRQXMIAUUQUAU-UHFFFAOYSA-N
XLogP2.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.57
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-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (CID 3145114) is 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is CCc1nc(SCC(=O)O)c(C#N)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is CRRQXMIAUUQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-12-10-6-4-3-5-9(10)11(7-15)14(16-12)19-8-13(17)18/h2-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 3145114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).