1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C17H16ClFN2OS — CID 135582038

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3c(F)cccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C17H16ClFN2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-8,20H,1-2,4-5,9H2,(H,21,22)/b20-8+
InChIKeyNCKMMWZMDWIIDY-DNTJNYDQSA-N
MW350.85 g/mol
LogP4.34
Rot. Bonds4

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

1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 135582038) has the molecular formula C17H16ClFN2OS and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID135582038
Molecular FormulaC17H16ClFN2OS
Molecular Weight350.85 g/mol
Exact Mass350.07
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1c2c(c(SCc3c(F)cccc3Cl)[nH]c1=O)CCCC2
InChIInChI=1S/C17H16ClFN2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-8,20H,1-2,4-5,9H2,(H,21,22)/b20-8+
InChIKeyNCKMMWZMDWIIDY-DNTJNYDQSA-N
XLogP4.34
TPSA56.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-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 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 135582038) is 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is [H]/N=C/c1c2c(c(SCc3c(F)cccc3Cl)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is NCKMMWZMDWIIDY-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H16ClFN2OS/c18-14-6-3-7-15(19)13(14)9-23-17-11-5-2-1-4-10(11)12(8-20)16(22)21-17/h3,6-8,20H,1-2,4-5,9H2,(H,21,22)/b20-8+.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 350.85 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 135582038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).