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

C18H16N2O2S — CID 946998

IUPAC2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C18H16N2O2S/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)20-18(15)23-11-16(21)22/h1-3,6-7H,4-5,8-9,11H2,(H,21,22)
InChIKeyCQPXVRYTYWUGTL-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.68
Rot. Bonds4

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

2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (PubChem CID 946998) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
PubChem CID946998
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid
SMILESN#Cc1c(SCC(=O)O)nc(-c2ccccc2)c2c1CCCC2
InChIInChI=1S/C18H16N2O2S/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)20-18(15)23-11-16(21)22/h1-3,6-7H,4-5,8-9,11H2,(H,21,22)
InChIKeyCQPXVRYTYWUGTL-UHFFFAOYSA-N
XLogP3.68
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.68
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-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid (CID 946998) is 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is N#Cc1c(SCC(=O)O)nc(-c2ccccc2)c2c1CCCC2.
What is the InChIKey of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
The InChIKey is CQPXVRYTYWUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c19-10-15-13-8-4-5-9-14(13)17(12-6-2-1-3-7-12)20-18(15)23-11-16(21)22/h1-3,6-7H,4-5,8-9,11H2,(H,21,22).
What are the key properties of 2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid?
2-[(4-cyano-1-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid has a molecular weight of 324.41 g/mol, XLogP of 3.68, 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-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 946998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).