6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline

C23H18FNOS — CID 167488533

IUPAC6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline
SMILESCOc1ccc(F)cc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C23H18FNOS/c1-26-22-10-7-18(24)14-21(22)23-20-9-8-19(13-17(20)11-12-25-23)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyYLJYGXWJNFKQKF-UHFFFAOYSA-N
MW375.47 g/mol
LogP6.34
Rot. Bonds5

About 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline

6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline (PubChem CID 167488533) has the molecular formula C23H18FNOS and a molecular weight of 375.47 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline
PubChem CID167488533
Molecular FormulaC23H18FNOS
Molecular Weight375.47 g/mol
Exact Mass375.11
IUPAC Name6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline
SMILESCOc1ccc(F)cc1-c1nccc2cc(SCc3ccccc3)ccc12
InChIInChI=1S/C23H18FNOS/c1-26-22-10-7-18(24)14-21(22)23-20-9-8-19(13-17(20)11-12-25-23)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyYLJYGXWJNFKQKF-UHFFFAOYSA-N
XLogP6.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline?
The IUPAC name of 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline (CID 167488533) is 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline.
What is the SMILES notation for 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline?
The canonical SMILES for 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline is COc1ccc(F)cc1-c1nccc2cc(SCc3ccccc3)ccc12.
What is the InChIKey of 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline?
The InChIKey is YLJYGXWJNFKQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNOS/c1-26-22-10-7-18(24)14-21(22)23-20-9-8-19(13-17(20)11-12-25-23)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline?
6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline has a molecular weight of 375.47 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(5-fluoro-2-methoxyphenyl)isoquinoline is sourced from PubChem (CID 167488533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).