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

C23H21ClN2OS — CID 59142865

IUPAC1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1ccc(-c2c3c(c(SCc4ccccc4Cl)[nH]c2=O)CCCC3)cc1
InChIInChI=1S/C23H21ClN2OS/c24-20-8-4-1-5-17(20)14-28-23-19-7-3-2-6-18(19)21(22(27)26-23)16-11-9-15(13-25)10-12-16/h1,4-5,8-13,25H,2-3,6-7,14H2,(H,26,27)/b25-13+
InChIKeyXFAMYZXZXQLRAT-DHRITJCHSA-N
MW408.95 g/mol
LogP5.86
Rot. Bonds5

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

1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 59142865) has the molecular formula C23H21ClN2OS and a molecular weight of 408.95 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID59142865
Molecular FormulaC23H21ClN2OS
Molecular Weight408.95 g/mol
Exact Mass408.11
IUPAC Name1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILES[H]/N=C/c1ccc(-c2c3c(c(SCc4ccccc4Cl)[nH]c2=O)CCCC3)cc1
InChIInChI=1S/C23H21ClN2OS/c24-20-8-4-1-5-17(20)14-28-23-19-7-3-2-6-18(19)21(22(27)26-23)16-11-9-15(13-25)10-12-16/h1,4-5,8-13,25H,2-3,6-7,14H2,(H,26,27)/b25-13+
InChIKeyXFAMYZXZXQLRAT-DHRITJCHSA-N
XLogP5.86
TPSA56.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one
CID 59143093
1-[(2-bromophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 135581996
1-[(6-chlorocyclohexa-1,3-dien-1-yl)methylsulfanyl]-4-(3-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 59142934
1-[(2-hydroxy-5-nitrophenyl)methylsulfanyl]-4-methanimidoyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 135581955
2-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135850609
1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 74223442
2-[(2-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683788
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137675
1-[[2-chloro-3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 24785543
4-[(2-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897283
2-[(2-chlorophenyl)methylsulfanyl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 1488847
4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane
CID 143606042

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 59142865) is 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is [H]/N=C/c1ccc(-c2c3c(c(SCc4ccccc4Cl)[nH]c2=O)CCCC3)cc1.
What is the InChIKey of 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is XFAMYZXZXQLRAT-DHRITJCHSA-N. The full InChI is InChI=1S/C23H21ClN2OS/c24-20-8-4-1-5-17(20)14-28-23-19-7-3-2-6-18(19)21(22(27)26-23)16-11-9-15(13-25)10-12-16/h1,4-5,8-13,25H,2-3,6-7,14H2,(H,26,27)/b25-13+.
What are the key properties of 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 408.95 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methylsulfanyl]-4-(4-methanimidoylphenyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 59142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).