2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C26H27N3O3S — CID 166193721

IUPAC2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2
InChIInChI=1S/C26H27N3O3S/c1-31-22-15-19-10-12-28(26(24-9-6-14-33-24)20(19)16-23(22)32-2)17-25(30)29-13-11-21(27-29)18-7-4-3-5-8-18/h3-9,14-16,26H,10-13,17H2,1-2H3
InChIKeySXQBGGYRJXTPIM-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.35
Rot. Bonds6

About 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 166193721) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID166193721
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2
InChIInChI=1S/C26H27N3O3S/c1-31-22-15-19-10-12-28(26(24-9-6-14-33-24)20(19)16-23(22)32-2)17-25(30)29-13-11-21(27-29)18-7-4-3-5-8-18/h3-9,14-16,26H,10-13,17H2,1-2H3
InChIKeySXQBGGYRJXTPIM-UHFFFAOYSA-N
XLogP4.35
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]imidazolidin-2-one
CID 9288707
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55503533
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41134859
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 11923816
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenylphenoxy)ethanone
CID 42905440
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16555243
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134001135
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 166193721) is 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is COc1cc2c(cc1OC)C(c1cccs1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is SXQBGGYRJXTPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-31-22-15-19-10-12-28(26(24-9-6-14-33-24)20(19)16-23(22)32-2)17-25(30)29-13-11-21(27-29)18-7-4-3-5-8-18/h3-9,14-16,26H,10-13,17H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 461.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 166193721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).