6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one

C15H13ClN2O2S — CID 86685996

IUPAC6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
SMILESCS(=O)c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(20)13-7-12(8-17-9-13)18-5-4-10-6-11(16)2-3-14(10)15(18)19/h2-3,6-9H,4-5H2,1H3
InChIKeyNGONMOJADDQLIW-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.68
Rot. Bonds2

About 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one

6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 86685996) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
PubChem CID86685996
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
SMILESCS(=O)c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-21(20)13-7-12(8-17-9-13)18-5-4-10-6-11(16)2-3-14(10)15(18)19/h2-3,6-9H,4-5H2,1H3
InChIKeyNGONMOJADDQLIW-UHFFFAOYSA-N
XLogP2.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-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 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one (CID 86685996) is 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one is CS(=O)c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1.
What is the InChIKey of 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NGONMOJADDQLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-21(20)13-7-12(8-17-9-13)18-5-4-10-6-11(16)2-3-14(10)15(18)19/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one?
6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 320.80 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86685996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).