1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C23H23ClN2OS — CID 59142934

IUPAC1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1cccc(-c2c3c(c(SCC4=CC=CCC4Cl)[nH]c2=O)CCCC3)c1
InChIInChI=1S/C23H23ClN2OS/c24-20-11-4-1-7-17(20)14-28-23-19-10-3-2-9-18(19)21(22(27)26-23)16-8-5-6-15(12-16)13-25/h1,4-8,12-13,20,25H,2-3,9-11,14H2,(H,26,27)/b25-13+
InChIKeyASGOGLFTIVUPBK-DHRITJCHSA-N
MW410.97 g/mol
LogP5.50
Rot. Bonds5

About 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 59142934) has the molecular formula C23H23ClN2OS and a molecular weight of 410.97 g/mol. Its IUPAC name is 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID59142934
Molecular FormulaC23H23ClN2OS
Molecular Weight410.97 g/mol
Exact Mass410.12
IUPAC Name1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1cccc(-c2c3c(c(SCC4=CC=CCC4Cl)[nH]c2=O)CCCC3)c1
InChIInChI=1S/C23H23ClN2OS/c24-20-11-4-1-7-17(20)14-28-23-19-10-3-2-9-18(19)21(22(27)26-23)16-8-5-6-15(12-16)13-25/h1,4-8,12-13,20,25H,2-3,9-11,14H2,(H,26,27)/b25-13+
InChIKeyASGOGLFTIVUPBK-DHRITJCHSA-N
XLogP5.50
TPSA56.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.97
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-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-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 59142934) is 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is [H]/N=C/c1cccc(-c2c3c(c(SCC4=CC=CCC4Cl)[nH]c2=O)CCCC3)c1.
What is the InChIKey of 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is ASGOGLFTIVUPBK-DHRITJCHSA-N. The full InChI is InChI=1S/C23H23ClN2OS/c24-20-11-4-1-7-17(20)14-28-23-19-10-3-2-9-18(19)21(22(27)26-23)16-8-5-6-15(12-16)13-25/h1,4-8,12-13,20,25H,2-3,9-11,14H2,(H,26,27)/b25-13+.
What are the key properties of 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 410.97 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 59142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).