3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C24H24N2O2S — CID 158969144

IUPAC3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccccc1Sc1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/C24H24N2O2S/c1-16-4-2-3-5-23(16)29-19-7-8-20-17(14-19)10-13-26-22(20)9-6-18-15-25-12-11-21(18)24(27)28/h2-5,7-8,11-12,14-15,22,26H,6,9-10,13H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyJNOSTJFRTIBHGM-QFIPXVFZSA-N
MW404.54 g/mol
LogP5.06
Rot. Bonds6

About 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158969144) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID158969144
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccccc1Sc1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/C24H24N2O2S/c1-16-4-2-3-5-23(16)29-19-7-8-20-17(14-19)10-13-26-22(20)9-6-18-15-25-12-11-21(18)24(27)28/h2-5,7-8,11-12,14-15,22,26H,6,9-10,13H2,1H3,(H,27,28)/t22-/m0/s1
InChIKeyJNOSTJFRTIBHGM-QFIPXVFZSA-N
XLogP5.06
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158969144) is 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccccc1Sc1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is JNOSTJFRTIBHGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-16-4-2-3-5-23(16)29-19-7-8-20-17(14-19)10-13-26-22(20)9-6-18-15-25-12-11-21(18)24(27)28/h2-5,7-8,11-12,14-15,22,26H,6,9-10,13H2,1H3,(H,27,28)/t22-/m0/s1.
What are the key properties of 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 404.54 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-(2-methylphenyl)sulfanyl-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158969144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).