2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H15Cl2NOS — CID 2536495

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H15Cl2NOS/c18-14-5-6-15(19)16(9-14)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2
InChIKeyMIYPLFJTADOHED-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.67
Rot. Bonds3

About 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 2536495) has the molecular formula C17H15Cl2NOS and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID2536495
Molecular FormulaC17H15Cl2NOS
Molecular Weight352.29 g/mol
Exact Mass351.03
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H15Cl2NOS/c18-14-5-6-15(19)16(9-14)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2
InChIKeyMIYPLFJTADOHED-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791443
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-(2-amino-5-chlorophenyl)sulfanyl-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 79525560
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8675459
2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 17435566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2357968
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4313875
2-(benzhydrylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8005837

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 2536495) is 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CSc1cc(Cl)ccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is MIYPLFJTADOHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NOS/c18-14-5-6-15(19)16(9-14)22-11-17(21)20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 352.29 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 2536495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).