3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

C20H24ClFN2O3S — CID 120881001

IUPAC3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)Nc2ccc3c(c2F)CCNC3)cc1OC.Cl
InChIInChI=1S/C20H23FN2O3S.ClH/c1-25-17-6-4-14(11-18(17)26-2)27-10-8-19(24)23-16-5-3-13-12-22-9-7-15(13)20(16)21;/h3-6,11,22H,7-10,12H2,1-2H3,(H,23,24);1H
InChIKeyHUGOZCFNWSGLNX-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.03
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (PubChem CID 120881001) has the molecular formula C20H24ClFN2O3S and a molecular weight of 426.94 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
PubChem CID120881001
Molecular FormulaC20H24ClFN2O3S
Molecular Weight426.94 g/mol
Exact Mass426.12
IUPAC Name3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCOc1ccc(SCCC(=O)Nc2ccc3c(c2F)CCNC3)cc1OC.Cl
InChIInChI=1S/C20H23FN2O3S.ClH/c1-25-17-6-4-14(11-18(17)26-2)27-10-8-19(24)23-16-5-3-13-12-22-9-7-15(13)20(16)21;/h3-6,11,22H,7-10,12H2,1-2H3,(H,23,24);1H
InChIKeyHUGOZCFNWSGLNX-UHFFFAOYSA-N
XLogP4.03
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride with MolForge

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Related Compounds

3-(2,5-dimethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882745
2-(5-chloro-2-methoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883571
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883364
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methoxyphenoxy)acetamide;hydrochloride
CID 120882521
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methoxy-5-methylthiophene-2-carboxamide;hydrochloride
CID 120881581
2-cyclopentyloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882311
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120881399
2-(2,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120881318
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (CID 120881001) is 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is COc1ccc(SCCC(=O)Nc2ccc3c(c2F)CCNC3)cc1OC.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The InChIKey is HUGOZCFNWSGLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S.ClH/c1-25-17-6-4-14(11-18(17)26-2)27-10-8-19(24)23-16-5-3-13-12-22-9-7-15(13)20(16)21;/h3-6,11,22H,7-10,12H2,1-2H3,(H,23,24);1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride has a molecular weight of 426.94 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 120881001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).