[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone

C21H19NO2S — CID 110288971

IUPAC[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2c3ccccc3CCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H19NO2S/c1-24-17-10-8-16(9-11-17)20-18-6-3-2-5-15(18)12-13-22(20)21(23)19-7-4-14-25-19/h2-11,14,20H,12-13H2,1H3
InChIKeyOIWDWPIWWJLGMM-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.54
Rot. Bonds3

About [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone

[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 110288971) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID110288971
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Name[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc(C2c3ccccc3CCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H19NO2S/c1-24-17-10-8-16(9-11-17)20-18-6-3-2-5-15(18)12-13-22(20)21(23)19-7-4-14-25-19/h2-11,14,20H,12-13H2,1H3
InChIKeyOIWDWPIWWJLGMM-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 42691566
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226
N-methyl-N-phenyl-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42860280
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
CID 46058065
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6976183
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
1-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 6925905

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone (CID 110288971) is [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is COc1ccc(C2c3ccccc3CCN2C(=O)c2cccs2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is OIWDWPIWWJLGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c1-24-17-10-8-16(9-11-17)20-18-6-3-2-5-15(18)12-13-22(20)21(23)19-7-4-14-25-19/h2-11,14,20H,12-13H2,1H3.
What are the key properties of [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone?
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 349.46 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 110288971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).