2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C19H22FNO2S — CID 112796366

IUPAC2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCSc1ccc(F)cc1)CC2
InChIInChI=1S/C19H22FNO2S/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-5-3-16(20)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHEFQZRQQNWHXBF-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 112796366) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID112796366
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC Name2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)CN(CCSc1ccc(F)cc1)CC2
InChIInChI=1S/C19H22FNO2S/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-5-3-16(20)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyHEFQZRQQNWHXBF-UHFFFAOYSA-N
XLogP3.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 71453579
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61014282
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
N-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propylsulfanyl]phenyl]-2-(5-methoxy-9-oxo-10H-acridin-4-yl)acetamide
CID 139770086
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine;dihydrochloride
CID 23111955
6,7-dimethoxy-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-3,4-dihydro-1H-isoquinoline
CID 162476741
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-difluorobenzenesulfonamide
CID 21091921
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpropan-1-ol
CID 11290357
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
2-(2-phenylsulfanylethyl)-3,4-dihydro-1H-isoquinoline
CID 901226
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline
CID 10041227

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 112796366) is 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(CCSc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is HEFQZRQQNWHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-22-18-11-14-7-8-21(13-15(14)12-19(18)23-2)9-10-24-17-5-3-16(20)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 347.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112796366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).