1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C23H18ClFN2S — CID 3553678

IUPAC1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2cccc(F)c2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C23H18ClFN2S/c24-17-10-8-16(9-11-17)22-20-7-2-1-6-19(20)21(13-26)23(27-22)28-14-15-4-3-5-18(25)12-15/h3-5,8-12H,1-2,6-7,14H2
InChIKeyUENGEWGHQUXUPG-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.58
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3553678) has the molecular formula C23H18ClFN2S and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3553678
Molecular FormulaC23H18ClFN2S
Molecular Weight408.93 g/mol
Exact Mass408.09
IUPAC Name1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2cccc(F)c2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C23H18ClFN2S/c24-17-10-8-16(9-11-17)22-20-7-2-1-6-19(20)21(13-26)23(27-22)28-14-15-4-3-5-18(25)12-15/h3-5,8-12H,1-2,6-7,14H2
InChIKeyUENGEWGHQUXUPG-UHFFFAOYSA-N
XLogP6.58
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3553678) is 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(SCc2cccc(F)c2)nc(-c2ccc(Cl)cc2)c2c1CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is UENGEWGHQUXUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2S/c24-17-10-8-16(9-11-17)22-20-7-2-1-6-19(20)21(13-26)23(27-22)28-14-15-4-3-5-18(25)12-15/h3-5,8-12H,1-2,6-7,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 408.93 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3553678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).