3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C23H19ClN2S — CID 2390753

IUPAC3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C23H19ClN2S/c24-18-12-10-17(11-13-18)22-20-9-5-4-8-19(20)21(14-25)23(26-22)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,15H2
InChIKeyJYCVSLLHTCDQKK-UHFFFAOYSA-N
MW390.94 g/mol
LogP6.44
Rot. Bonds4

About 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 2390753) has the molecular formula C23H19ClN2S and a molecular weight of 390.94 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID2390753
Molecular FormulaC23H19ClN2S
Molecular Weight390.94 g/mol
Exact Mass390.10
IUPAC Name3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C23H19ClN2S/c24-18-12-10-17(11-13-18)22-20-9-5-4-8-19(20)21(14-25)23(26-22)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,15H2
InChIKeyJYCVSLLHTCDQKK-UHFFFAOYSA-N
XLogP6.44
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 2390753) is 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2.
What is the InChIKey of 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is JYCVSLLHTCDQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2S/c24-18-12-10-17(11-13-18)22-20-9-5-4-8-19(20)21(14-25)23(26-22)27-15-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,15H2.
What are the key properties of 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 390.94 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 2390753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).