2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C20H21Cl2NO2S — CID 121279040

IUPAC2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C20H21Cl2NO2S/c1-13-14-5-3-8-19(26-12-25-2)15(14)9-10-23(13)20(24)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyFGFICTSNTZDQJC-ZDUSSCGKSA-N
MW410.37 g/mol
LogP5.38
Rot. Bonds5

About 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121279040) has the molecular formula C20H21Cl2NO2S and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121279040
Molecular FormulaC20H21Cl2NO2S
Molecular Weight410.37 g/mol
Exact Mass409.07
IUPAC Name2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOCSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
InChIInChI=1S/C20H21Cl2NO2S/c1-13-14-5-3-8-19(26-12-25-2)15(14)9-10-23(13)20(24)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1
InChIKeyFGFICTSNTZDQJC-ZDUSSCGKSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 132016545
CID 132016545
CID 45264808
CID 45264808
CID 15005463
CID 15005463
CID 132016554
CID 132016554
CID 132016557
CID 132016557
CID 121269762
CID 121269762
CID 121269785
CID 121269785
CID 121272914
CID 121272914
CID 121272916
CID 121272916
CID 121272930
CID 121272930
CID 121272951
CID 121272951
CID 121272955
CID 121272955

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121279040) is 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COCSc1cccc2c1CCN(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is FGFICTSNTZDQJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2NO2S/c1-13-14-5-3-8-19(26-12-25-2)15(14)9-10-23(13)20(24)11-16-17(21)6-4-7-18(16)22/h3-8,13H,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 410.37 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[(1S)-5-(methoxymethylsulfanyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121279040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).