6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline

C24H20ClNOS — CID 121333873

IUPAC6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
SMILESCOc1cc(Cl)c(C)cc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H20ClNOS/c1-16-12-21(23(27-2)14-22(16)25)24-20-9-8-19(13-18(20)10-11-26-24)28-15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChIKeyXNWWIXMLZMPIJZ-UHFFFAOYSA-N
MW405.95 g/mol
LogP7.16
Rot. Bonds5

About 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline

6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline (PubChem CID 121333873) has the molecular formula C24H20ClNOS and a molecular weight of 405.95 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
PubChem CID121333873
Molecular FormulaC24H20ClNOS
Molecular Weight405.95 g/mol
Exact Mass405.10
IUPAC Name6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
SMILESCOc1cc(Cl)c(C)cc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H20ClNOS/c1-16-12-21(23(27-2)14-22(16)25)24-20-9-8-19(13-18(20)10-11-26-24)28-15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3
InChIKeyXNWWIXMLZMPIJZ-UHFFFAOYSA-N
XLogP7.16
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline 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 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline?
The IUPAC name of 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline (CID 121333873) is 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline.
What is the SMILES notation for 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline?
The canonical SMILES for 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline is COc1cc(Cl)c(C)cc1-c1nccc2cc(SCc3ccccc3)ccc12.
What is the InChIKey of 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline?
The InChIKey is XNWWIXMLZMPIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNOS/c1-16-12-21(23(27-2)14-22(16)25)24-20-9-8-19(13-18(20)10-11-26-24)28-15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3.
What are the key properties of 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline?
6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline has a molecular weight of 405.95 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline is sourced from PubChem (CID 121333873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).