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

C24H20Cl2N2S — CID 3766828

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc(-c2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C24H20Cl2N2S/c1-15-6-9-17(10-7-15)23-19-5-3-2-4-18(19)20(13-27)24(28-23)29-14-16-8-11-21(25)22(26)12-16/h6-12H,2-5,14H2,1H3
InChIKeyAFWUPRKHRPFYIV-UHFFFAOYSA-N
MW439.41 g/mol
LogP7.41
Rot. Bonds4

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 3766828) has the molecular formula C24H20Cl2N2S and a molecular weight of 439.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID3766828
Molecular FormulaC24H20Cl2N2S
Molecular Weight439.41 g/mol
Exact Mass438.07
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESCc1ccc(-c2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c3c2CCCC3)cc1
InChIInChI=1S/C24H20Cl2N2S/c1-15-6-9-17(10-7-15)23-19-5-3-2-4-18(19)20(13-27)24(28-23)29-14-16-8-11-21(25)22(26)12-16/h6-12H,2-5,14H2,1H3
InChIKeyAFWUPRKHRPFYIV-UHFFFAOYSA-N
XLogP7.41
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 3766828) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is Cc1ccc(-c2nc(SCc3ccc(Cl)c(Cl)c3)c(C#N)c3c2CCCC3)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is AFWUPRKHRPFYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2S/c1-15-6-9-17(10-7-15)23-19-5-3-2-4-18(19)20(13-27)24(28-23)29-14-16-8-11-21(25)22(26)12-16/h6-12H,2-5,14H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 439.41 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 3766828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).