2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H20ClNO3S2 — CID 38409874

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(Cl)s1)CC2
InChIInChI=1S/C18H20ClNO3S2/c1-22-15-7-12-5-6-20(9-13(12)8-16(15)23-2)18(21)11-24-10-14-3-4-17(19)25-14/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyQVSDIBHOBQIQJE-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.24
Rot. Bonds6

About 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 38409874) has the molecular formula C18H20ClNO3S2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID38409874
Molecular FormulaC18H20ClNO3S2
Molecular Weight397.95 g/mol
Exact Mass397.06
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(Cl)s1)CC2
InChIInChI=1S/C18H20ClNO3S2/c1-22-15-7-12-5-6-20(9-13(12)8-16(15)23-2)18(21)11-24-10-14-3-4-17(19)25-14/h3-4,7-8H,5-6,9-11H2,1-2H3
InChIKeyQVSDIBHOBQIQJE-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 38209106
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanone
CID 55605371
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 38409874) is 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CSCc1ccc(Cl)s1)CC2.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QVSDIBHOBQIQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3S2/c1-22-15-7-12-5-6-20(9-13(12)8-16(15)23-2)18(21)11-24-10-14-3-4-17(19)25-14/h3-4,7-8H,5-6,9-11H2,1-2H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 397.95 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 38409874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).