4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane

C19H26NOPS — CID 143606042

IUPAC4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane
SMILESCP.Cc1c2c(c(SCCc3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C18H21NOS.CH5P/c1-13-15-9-5-6-10-16(15)18(19-17(13)20)21-12-11-14-7-3-2-4-8-14;1-2/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20);2H2,1H3
InChIKeyMOFAWFVFVBLTDX-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.39
Rot. Bonds4

About 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane

4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane (PubChem CID 143606042) has the molecular formula C19H26NOPS and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane.

Molecular Properties

Compound Name4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane
PubChem CID143606042
Molecular FormulaC19H26NOPS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane
SMILESCP.Cc1c2c(c(SCCc3ccccc3)[nH]c1=O)CCCC2
InChIInChI=1S/C18H21NOS.CH5P/c1-13-15-9-5-6-10-16(15)18(19-17(13)20)21-12-11-14-7-3-2-4-8-14;1-2/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20);2H2,1H3
InChIKeyMOFAWFVFVBLTDX-UHFFFAOYSA-N
XLogP4.39
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane with MolForge

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Related Compounds

6-methyl-3-(2-phenylethylsulfanyl)-4H-1,2,4-triazin-5-one
CID 135399067
1-methyl-2-(2-phenylethylsulfanyl)benzene
CID 59416597
1-methyl-2-[2-(4-methylphenyl)ethylsulfanyl]benzene
CID 162413618
1-methyl-4-[2-(4-phenylphenyl)ethylsulfanyl]benzene
CID 162410054
1-[(2-fluoro-3-methylphenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 74223442
2-cyclopentylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
CID 135499672
3-ethyl-2-(2-phenylethylsulfanyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748824
1-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137677
2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 73341047
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
4-bromo-1-[(2-chlorophenyl)methylsulfanyl]-2,5,6,7-tetrahydrocyclopenta[c]pyridin-3-one
CID 59143093
1-[(4-bromophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 90137675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane?
The IUPAC name of 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane (CID 143606042) is 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane.
What is the SMILES notation for 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane?
The canonical SMILES for 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane is CP.Cc1c2c(c(SCCc3ccccc3)[nH]c1=O)CCCC2.
What is the InChIKey of 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane?
The InChIKey is MOFAWFVFVBLTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.CH5P/c1-13-15-9-5-6-10-16(15)18(19-17(13)20)21-12-11-14-7-3-2-4-8-14;1-2/h2-4,7-8H,5-6,9-12H2,1H3,(H,19,20);2H2,1H3.
What are the key properties of 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane?
4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane has a molecular weight of 347.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-2H-isoquinolin-3-one;methylphosphane is sourced from PubChem (CID 143606042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).