4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one

C16H13NO2S — CID 134310761

IUPAC4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(SO)c2)c2ccccc2c1=O
InChIInChI=1S/C16H13NO2S/c1-17-10-15(11-5-4-6-12(9-11)20-19)13-7-2-3-8-14(13)16(17)18/h2-10,19H,1H3
InChIKeyLHZSKHOGTQJCSV-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.77
Rot. Bonds2

About 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one

4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one (PubChem CID 134310761) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
PubChem CID134310761
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(SO)c2)c2ccccc2c1=O
InChIInChI=1S/C16H13NO2S/c1-17-10-15(11-5-4-6-12(9-11)20-19)13-7-2-3-8-14(13)16(17)18/h2-10,19H,1H3
InChIKeyLHZSKHOGTQJCSV-UHFFFAOYSA-N
XLogP3.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,2-Dihydro-2-methyl-1-oxo-4-isoquinolinyl)benzenesulfonamide
CID 118021721
N-ethyl-3-(2-methyl-1-oxo-isoquinolin-4-yl) benzenesulfonamide
CID 118021764
4-[3-(Ethylsulfonyl)phenyl]-2-methyl-1(2H)-isoquinolinone
CID 118022972
2-methyl-4-phenyl-1(2H)-isoquinolinone
CID 3499770
N,N-Dimethyl-3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzamide
CID 27678343
US10023592, Example 27
CID 118021622
US10023592, Example 61
CID 118021614
US10941160, Example 61
CID 123852144
US10023592, Example 59
CID 118020757
US10023592, Example 63
CID 118021878
US10941160, Example 63
CID 123249618
US10023592, Example 49
CID 123380235

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one?
The IUPAC name of 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one (CID 134310761) is 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one?
The canonical SMILES for 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one is Cn1cc(-c2cccc(SO)c2)c2ccccc2c1=O.
What is the InChIKey of 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one?
The InChIKey is LHZSKHOGTQJCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-17-10-15(11-5-4-6-12(9-11)20-19)13-7-2-3-8-14(13)16(17)18/h2-10,19H,1H3.
What are the key properties of 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one?
4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one has a molecular weight of 283.35 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxysulfanylphenyl)-2-methylisoquinolin-1-one is sourced from PubChem (CID 134310761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).