1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone

C23H25NO5S — CID 55433548

IUPAC1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C23H25NO5S/c1-28-20-13-18-8-10-24(22(25)12-16-9-11-30(26,27)15-16)23(17-6-4-3-5-7-17)19(18)14-21(20)29-2/h3-7,9,11,13-14,16,23H,8,10,12,15H2,1-2H3
InChIKeyIQOKHNCTMPHGKF-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.13
Rot. Bonds5

About 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone (PubChem CID 55433548) has the molecular formula C23H25NO5S and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
PubChem CID55433548
Molecular FormulaC23H25NO5S
Molecular Weight427.52 g/mol
Exact Mass427.15
IUPAC Name1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C23H25NO5S/c1-28-20-13-18-8-10-24(22(25)12-16-9-11-30(26,27)15-16)23(17-6-4-3-5-7-17)19(18)14-21(20)29-2/h3-7,9,11,13-14,16,23H,8,10,12,15H2,1-2H3
InChIKeyIQOKHNCTMPHGKF-UHFFFAOYSA-N
XLogP3.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propan-1-one
CID 55910216
(3S)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3,5,5-trimethylhexan-1-one
CID 92761406
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone (CID 55433548) is 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CC1C=CS(=O)(=O)C1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
The InChIKey is IQOKHNCTMPHGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S/c1-28-20-13-18-8-10-24(22(25)12-16-9-11-30(26,27)15-16)23(17-6-4-3-5-7-17)19(18)14-21(20)29-2/h3-7,9,11,13-14,16,23H,8,10,12,15H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone?
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone has a molecular weight of 427.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)ethanone is sourced from PubChem (CID 55433548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).