1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone

C23H29NO3S — CID 36942278

IUPAC1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CSc1cc(C)ccc1C)CC2
InChIInChI=1S/C23H29NO3S/c1-5-26-20-12-18-9-10-24(14-19(18)13-21(20)27-6-2)23(25)15-28-22-11-16(3)7-8-17(22)4/h7-8,11-13H,5-6,9-10,14-15H2,1-4H3
InChIKeyRSBXFIUDBUNSTA-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.78
Rot. Bonds7

About 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone

1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone (PubChem CID 36942278) 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-(2,5-dimethylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
PubChem CID36942278
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone
SMILESCCOc1cc2c(cc1OCC)CN(C(=O)CSc1cc(C)ccc1C)CC2
InChIInChI=1S/C23H29NO3S/c1-5-26-20-12-18-9-10-24(14-19(18)13-21(20)27-6-2)23(25)15-28-22-11-16(3)7-8-17(22)4/h7-8,11-13H,5-6,9-10,14-15H2,1-4H3
InChIKeyRSBXFIUDBUNSTA-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
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-(methylamino)ethanone;hydrochloride
CID 119693099
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24550553
3-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 119693122
4-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one;hydrochloride
CID 120559364
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpentan-1-one
CID 134034068
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylmethoxyethanone
CID 134034086
2-(2,5-dimethylphenyl)sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 41267643
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 38209106
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone?
The IUPAC name of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone (CID 36942278) is 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone.
What is the SMILES notation for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone?
The canonical SMILES for 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone is CCOc1cc2c(cc1OCC)CN(C(=O)CSc1cc(C)ccc1C)CC2.
What is the InChIKey of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone?
The InChIKey is RSBXFIUDBUNSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-26-20-12-18-9-10-24(14-19(18)13-21(20)27-6-2)23(25)15-28-22-11-16(3)7-8-17(22)4/h7-8,11-13H,5-6,9-10,14-15H2,1-4H3.
What are the key properties of 1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone?
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylethanone has a molecular weight of 399.56 g/mol, XLogP of 4.78, 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-(2,5-dimethylphenyl)sulfanylethanone is sourced from PubChem (CID 36942278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).