6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane

C26H27NOS — CID 144758865

IUPAC6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane
SMILESCC.COc1cc(C)ccc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H21NOS.C2H6/c1-17-8-10-22(23(14-17)26-2)24-21-11-9-20(15-19(21)12-13-25-24)27-16-18-6-4-3-5-7-18;1-2/h3-15H,16H2,1-2H3;1-2H3
InChIKeyVJXWONVDKQOQOJ-UHFFFAOYSA-N
MW401.58 g/mol
LogP7.54
Rot. Bonds5

About 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane

6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane (PubChem CID 144758865) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane
PubChem CID144758865
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane
SMILESCC.COc1cc(C)ccc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H21NOS.C2H6/c1-17-8-10-22(23(14-17)26-2)24-21-11-9-20(15-19(21)12-13-25-24)27-16-18-6-4-3-5-7-18;1-2/h3-15H,16H2,1-2H3;1-2H3
InChIKeyVJXWONVDKQOQOJ-UHFFFAOYSA-N
XLogP7.54
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane?
The IUPAC name of 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane (CID 144758865) is 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane.
What is the SMILES notation for 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane?
The canonical SMILES for 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane is CC.COc1cc(C)ccc1-c1nccc2cc(SCc3ccccc3)ccc12.
What is the InChIKey of 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane?
The InChIKey is VJXWONVDKQOQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NOS.C2H6/c1-17-8-10-22(23(14-17)26-2)24-21-11-9-20(15-19(21)12-13-25-24)27-16-18-6-4-3-5-7-18;1-2/h3-15H,16H2,1-2H3;1-2H3.
What are the key properties of 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane?
6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane has a molecular weight of 401.58 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(2-methoxy-4-methylphenyl)isoquinoline;ethane is sourced from PubChem (CID 144758865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).