2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione

C13H9NO3S — CID 57390151

IUPAC2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3cccs3)cc2C(=O)N1O
InChIInChI=1S/C13H9NO3S/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2
InChIKeyMWKBYIOPLMZDLI-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.33
Rot. Bonds1

About 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione

2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione (PubChem CID 57390151) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
PubChem CID57390151
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccc(-c3cccs3)cc2C(=O)N1O
InChIInChI=1S/C13H9NO3S/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2
InChIKeyMWKBYIOPLMZDLI-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198582
2-[2-(Dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 25183788
2-hydroxy-6-[[4-(2-thienyl)phenyl]methyl]-4H-isoquinoline-1,3-dione
CID 118732922
2-hydroxy-6-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 56837842
6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione
CID 57390113
2-hydroxy-6-thiophen-3-yl-4H-isoquinoline-1,3-dione
CID 57397166
6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione
CID 57400555
4-(thiophen-2-ylmethylene)isoquinoline-1,3(2H,4H)-dione
CID 10777396
2-hydroxy-6-(4-methylsulfonylphenyl)-4H-isoquinoline-1,3-dione
CID 57391894
2-[(E)-2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 60198650
7-Isoquinolinecarboxamide, 2-[2-(4-fluorophenyl)-1-oxo-3-(2-thienyl)-2-propen-1-yl]-1,2,3,4-tetrahydro-N-hydroxy-
CID 72680002
2-[2-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 72680041

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione (CID 57390151) is 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione is O=C1Cc2ccc(-c3cccs3)cc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione?
The InChIKey is MWKBYIOPLMZDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2.
What are the key properties of 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione?
2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione has a molecular weight of 259.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 57390151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).