4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C16H15BrClNOS — CID 57403224

IUPAC4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCCC2
InChIInChI=1S/C16H15BrClNOS/c17-14-11-6-2-3-7-12(11)16(19-15(14)20)21-9-10-5-1-4-8-13(10)18/h1,4-5,8H,2-3,6-7,9H2,(H,19,20)
InChIKeyIJQCBGJGWFOKBS-UHFFFAOYSA-N
MW384.73 g/mol
LogP4.96
Rot. Bonds3

About 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 57403224) has the molecular formula C16H15BrClNOS and a molecular weight of 384.73 g/mol. Its IUPAC name is 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID57403224
Molecular FormulaC16H15BrClNOS
Molecular Weight384.73 g/mol
Exact Mass382.97
IUPAC Name4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESO=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCCC2
InChIInChI=1S/C16H15BrClNOS/c17-14-11-6-2-3-7-12(11)16(19-15(14)20)21-9-10-5-1-4-8-13(10)18/h1,4-5,8H,2-3,6-7,9H2,(H,19,20)
InChIKeyIJQCBGJGWFOKBS-UHFFFAOYSA-N
XLogP4.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.73
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 57403224) is 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is O=c1[nH]c(SCc2ccccc2Cl)c2c(c1Br)CCCC2.
What is the InChIKey of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is IJQCBGJGWFOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNOS/c17-14-11-6-2-3-7-12(11)16(19-15(14)20)21-9-10-5-1-4-8-13(10)18/h1,4-5,8H,2-3,6-7,9H2,(H,19,20).
What are the key properties of 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 384.73 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 57403224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).