1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one

C23H29NO3S — CID 24550553

IUPAC1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C(C)Sc1ccc(C)cc1)CC2
InChIInChI=1S/C23H29NO3S/c1-5-26-21-13-18-11-12-24(15-19(18)14-22(21)27-6-2)23(25)17(4)28-20-9-7-16(3)8-10-20/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3
InChIKeyHZIRSEALOGTARU-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.86
Rot. Bonds7

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one (PubChem CID 24550553) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
PubChem CID24550553
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)C(C)Sc1ccc(C)cc1)CC2
InChIInChI=1S/C23H29NO3S/c1-5-26-21-13-18-11-12-24(15-19(18)14-22(21)27-6-2)23(25)17(4)28-20-9-7-16(3)8-10-20/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3
InChIKeyHZIRSEALOGTARU-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 36942278
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 119693099
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 97189345
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one (CID 24550553) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one is CCOc1cc2c(cc1OCC)CN(C(=O)C(C)Sc1ccc(C)cc1)CC2.
What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one?
The InChIKey is HZIRSEALOGTARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-26-21-13-18-11-12-24(15-19(18)14-22(21)27-6-2)23(25)17(4)28-20-9-7-16(3)8-10-20/h7-10,13-14,17H,5-6,11-12,15H2,1-4H3.
What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one?
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one has a molecular weight of 399.56 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 24550553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).