4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one

C17H14ClNOS — CID 71053548

IUPAC4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
SMILESCc1cccc(CSc2[nH]c(=O)c(Cl)c3ccccc23)c1
InChIInChI=1S/C17H14ClNOS/c1-11-5-4-6-12(9-11)10-21-17-14-8-3-2-7-13(14)15(18)16(20)19-17/h2-9H,10H2,1H3,(H,19,20)
InChIKeyRGARRXPUFZFUIA-UHFFFAOYSA-N
MW315.83 g/mol
LogP4.78
Rot. Bonds3

About 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one

4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one (PubChem CID 71053548) has the molecular formula C17H14ClNOS and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
PubChem CID71053548
Molecular FormulaC17H14ClNOS
Molecular Weight315.83 g/mol
Exact Mass315.05
IUPAC Name4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
SMILESCc1cccc(CSc2[nH]c(=O)c(Cl)c3ccccc23)c1
InChIInChI=1S/C17H14ClNOS/c1-11-5-4-6-12(9-11)10-21-17-14-8-3-2-7-13(14)15(18)16(20)19-17/h2-9H,10H2,1H3,(H,19,20)
InChIKeyRGARRXPUFZFUIA-UHFFFAOYSA-N
XLogP4.78
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-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-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one?
The IUPAC name of 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one (CID 71053548) is 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one.
What is the SMILES notation for 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one?
The canonical SMILES for 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one is Cc1cccc(CSc2[nH]c(=O)c(Cl)c3ccccc23)c1.
What is the InChIKey of 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one?
The InChIKey is RGARRXPUFZFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNOS/c1-11-5-4-6-12(9-11)10-21-17-14-8-3-2-7-13(14)15(18)16(20)19-17/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one?
4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one has a molecular weight of 315.83 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one is sourced from PubChem (CID 71053548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).