1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one

C25H27NO3S — CID 25468031

IUPAC1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCCc1cccs1)CC2
InChIInChI=1S/C25H27NO3S/c1-28-22-16-19-13-14-26(24(27)12-6-10-20-11-7-15-30-20)25(18-8-4-3-5-9-18)21(19)17-23(22)29-2/h3-5,7-9,11,15-17,25H,6,10,12-14H2,1-2H3/t25-/m0/s1
InChIKeyKPYKNRCKUAENTD-VWLOTQADSA-N
MW421.56 g/mol
LogP5.26
Rot. Bonds7

About 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one

1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 25468031) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID25468031
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCCc1cccs1)CC2
InChIInChI=1S/C25H27NO3S/c1-28-22-16-19-13-14-26(24(27)12-6-10-20-11-7-15-30-20)25(18-8-4-3-5-9-18)21(19)17-23(22)29-2/h3-5,7-9,11,15-17,25H,6,10,12-14H2,1-2H3/t25-/m0/s1
InChIKeyKPYKNRCKUAENTD-VWLOTQADSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 41095626
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
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-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
(E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 42905413
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
(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26900276

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one (CID 25468031) is 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCCc1cccs1)CC2.
What is the InChIKey of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is KPYKNRCKUAENTD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-28-22-16-19-13-14-26(24(27)12-6-10-20-11-7-15-30-20)25(18-8-4-3-5-9-18)21(19)17-23(22)29-2/h3-5,7-9,11,15-17,25H,6,10,12-14H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one?
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 421.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 25468031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).