1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone

C23H23NO3S — CID 9107426

IUPAC1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C23H23NO3S/c1-26-20-13-17-10-11-24(22(25)14-18-9-6-12-28-18)23(16-7-4-3-5-8-16)19(17)15-21(20)27-2/h3-9,12-13,15,23H,10-11,14H2,1-2H3/t23-/m1/s1
InChIKeyYBZBIKXJODAZSB-HSZRJFAPSA-N
MW393.51 g/mol
LogP4.48
Rot. Bonds5

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

1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone (PubChem CID 9107426) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
PubChem CID9107426
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)CC2
InChIInChI=1S/C23H23NO3S/c1-26-20-13-17-10-11-24(22(25)14-18-9-6-12-28-18)23(16-7-4-3-5-8-16)19(17)15-21(20)27-2/h3-9,12-13,15,23H,10-11,14H2,1-2H3/t23-/m1/s1
InChIKeyYBZBIKXJODAZSB-HSZRJFAPSA-N
XLogP4.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 25468031
(E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 42905413
(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
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)-3-methylsulfanylpropan-1-one
CID 112793788
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
[3-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 55523420
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone (CID 9107426) is 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)Cc1cccs1)CC2.
What is the InChIKey of 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is YBZBIKXJODAZSB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-26-20-13-17-10-11-24(22(25)14-18-9-6-12-28-18)23(16-7-4-3-5-8-16)19(17)15-21(20)27-2/h3-9,12-13,15,23H,10-11,14H2,1-2H3/t23-/m1/s1.
What are the key properties of 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone?
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 393.51 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 9107426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).