2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H24ClNO4S — CID 42905441

IUPAC2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2
InChIInChI=1S/C24H24ClNO4S/c1-15-11-17(6-7-19(15)25)30-14-23(27)26-9-8-16-12-20(28-2)21(29-3)13-18(16)24(26)22-5-4-10-31-22/h4-7,10-13,24H,8-9,14H2,1-3H3
InChIKeyMXLSCAMIVBGWBT-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.28
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 42905441) has the molecular formula C24H24ClNO4S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID42905441
Molecular FormulaC24H24ClNO4S
Molecular Weight457.98 g/mol
Exact Mass457.11
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2
InChIInChI=1S/C24H24ClNO4S/c1-15-11-17(6-7-19(15)25)30-14-23(27)26-9-8-16-12-20(28-2)21(29-3)13-18(16)24(26)22-5-4-10-31-22/h4-7,10-13,24H,8-9,14H2,1-3H3
InChIKeyMXLSCAMIVBGWBT-UHFFFAOYSA-N
XLogP5.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-nitrophenoxy)ethanone
CID 4103265
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 2348606
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
2-(4-methoxyphenoxy)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9074713
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
N-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]prop-2-enamide
CID 154864380
1-[3-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyridin-2-one
CID 78863058
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(3-fluorophenoxy)ethanone
CID 8504208

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 42905441) is 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)C(c1cccs1)N(C(=O)COc1ccc(Cl)c(C)c1)CC2.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MXLSCAMIVBGWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S/c1-15-11-17(6-7-19(15)25)30-14-23(27)26-9-8-16-12-20(28-2)21(29-3)13-18(16)24(26)22-5-4-10-31-22/h4-7,10-13,24H,8-9,14H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 457.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 42905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).