6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline

C24H18F3NOS — CID 86687418

IUPAC6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H18F3NOS/c1-29-22-14-18(24(25,26)27)7-9-21(22)23-20-10-8-19(13-17(20)11-12-28-23)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyHPRZBAJNOYDGKM-UHFFFAOYSA-N
MW425.48 g/mol
LogP7.22
Rot. Bonds5

About 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline

6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline (PubChem CID 86687418) has the molecular formula C24H18F3NOS and a molecular weight of 425.48 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline.

Molecular Properties

Compound Name6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline
PubChem CID86687418
Molecular FormulaC24H18F3NOS
Molecular Weight425.48 g/mol
Exact Mass425.11
IUPAC Name6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C24H18F3NOS/c1-29-22-14-18(24(25,26)27)7-9-21(22)23-20-10-8-19(13-17(20)11-12-28-23)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyHPRZBAJNOYDGKM-UHFFFAOYSA-N
XLogP7.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 57.22
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-(trifluoromethyl)phenyl]isoquinoline?
The IUPAC name of 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline (CID 86687418) is 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline.
What is the SMILES notation for 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline?
The canonical SMILES for 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline is COc1cc(C(F)(F)F)ccc1-c1nccc2cc(SCc3ccccc3)ccc12.
What is the InChIKey of 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline?
The InChIKey is HPRZBAJNOYDGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NOS/c1-29-22-14-18(24(25,26)27)7-9-21(22)23-20-10-8-19(13-17(20)11-12-28-23)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline?
6-benzylsulfanyl-1-[2-methoxy-4-(trifluoromethyl)phenyl]isoquinoline has a molecular weight of 425.48 g/mol, XLogP of 7.22, 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-(trifluoromethyl)phenyl]isoquinoline is sourced from PubChem (CID 86687418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).