1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone

C21H25NO3S — CID 38209106

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(C)cc1)CC2
InChIInChI=1S/C21H25NO3S/c1-15-4-6-16(7-5-15)13-26-14-21(23)22-9-8-17-10-19(24-2)20(25-3)11-18(17)12-22/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyRJTJTNIIRIFMQZ-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.83
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone (PubChem CID 38209106) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
PubChem CID38209106
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(C)cc1)CC2
InChIInChI=1S/C21H25NO3S/c1-15-4-6-16(7-5-15)13-26-14-21(23)22-9-8-17-10-19(24-2)20(25-3)11-18(17)12-22/h4-7,10-11H,8-9,12-14H2,1-3H3
InChIKeyRJTJTNIIRIFMQZ-UHFFFAOYSA-N
XLogP3.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
CID 55605371
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 45103852
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 38409874
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone (CID 38209106) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone is COc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(C)cc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is RJTJTNIIRIFMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-15-4-6-16(7-5-15)13-26-14-21(23)22-9-8-17-10-19(24-2)20(25-3)11-18(17)12-22/h4-7,10-11H,8-9,12-14H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 371.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 38209106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).