3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline

C23H19NOS — CID 138974013

IUPAC3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline
SMILESCOc1ccc(-c2nc(C)c3ccccc3c2Sc2ccccc2)cc1
InChIInChI=1S/C23H19NOS/c1-16-20-10-6-7-11-21(20)23(26-19-8-4-3-5-9-19)22(24-16)17-12-14-18(25-2)15-13-17/h3-15H,1-2H3
InChIKeyWNXYXPGNOSYVSA-UHFFFAOYSA-N
MW357.48 g/mol
LogP6.37
Rot. Bonds4

About 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline

3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline (PubChem CID 138974013) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline
PubChem CID138974013
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline
SMILESCOc1ccc(-c2nc(C)c3ccccc3c2Sc2ccccc2)cc1
InChIInChI=1S/C23H19NOS/c1-16-20-10-6-7-11-21(20)23(26-19-8-4-3-5-9-19)22(24-16)17-12-14-18(25-2)15-13-17/h3-15H,1-2H3
InChIKeyWNXYXPGNOSYVSA-UHFFFAOYSA-N
XLogP6.37
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azane;3-(4-methoxyphenyl)-1,4-dimethylisoquinoline
CID 175418792
2-(4-methoxyphenyl)-4-methylquinazoline
CID 15566164
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
4-methyl-2-phenyl-3-phenylsulfanylquinoline
CID 4685647
2-(4-methoxyphenyl)-3,4-dimethylquinoline;hydrochloride
CID 42918992
3-(4-methoxyphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine
CID 59081570
1-(4-methoxyphenyl)-3-phenylsulfanylimidazo[1,5-a]pyridine
CID 175478070
2-(4-methoxyphenyl)-3,4-dimethyl-[1]benzothiolo[2,3-b]pyridine
CID 141039356
3-(4-methoxyphenyl)-4-(4-methylphenyl)isoquinoline
CID 122403203
3-(4-methoxyphenyl)-4,5,6-trimethylpyridazine
CID 169124555
4-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)sulfanylpyridine
CID 142740939
4-(4-methoxyphenyl)sulfanyl-3,5-dimethyl-1H-pyrazole
CID 139234715

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline?
The IUPAC name of 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline (CID 138974013) is 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline?
The canonical SMILES for 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline is COc1ccc(-c2nc(C)c3ccccc3c2Sc2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline?
The InChIKey is WNXYXPGNOSYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NOS/c1-16-20-10-6-7-11-21(20)23(26-19-8-4-3-5-9-19)22(24-16)17-12-14-18(25-2)15-13-17/h3-15H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline?
3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline has a molecular weight of 357.48 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-methyl-4-phenylsulfanylisoquinoline is sourced from PubChem (CID 138974013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).