6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione

C17H11NO3S — CID 57390113

IUPAC6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3csc4ccccc34)ccc2C(=O)N1O
InChIInChI=1S/C17H11NO3S/c19-16-8-11-7-10(5-6-12(11)17(20)18(16)21)14-9-22-15-4-2-1-3-13(14)15/h1-7,9,21H,8H2
InChIKeyPLQOYBYORNVUBQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.48
Rot. Bonds1

About 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione

6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 57390113) has the molecular formula C17H11NO3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID57390113
Molecular FormulaC17H11NO3S
Molecular Weight309.35 g/mol
Exact Mass309.05
IUPAC Name6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3csc4ccccc34)ccc2C(=O)N1O
InChIInChI=1S/C17H11NO3S/c19-16-8-11-7-10(5-6-12(11)17(20)18(16)21)14-9-22-15-4-2-1-3-13(14)15/h1-7,9,21H,8H2
InChIKeyPLQOYBYORNVUBQ-UHFFFAOYSA-N
XLogP3.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.48
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
14-Butyl-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 57713016
14-[3-(Dimethylamino)propyl]-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
CID 57713018
3-[2-(Dimethylamino)ethyl]-11-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,12,14-hexaene-2,4-dione
CID 11151488
3-[2-(Dimethylamino)ethyl]-13-thia-3-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),11-hexaene-2,4-dione
CID 11450162
2-[2-(Dimethylamino)ethyl]-5-thiophen-2-ylbenzo[de]isoquinoline-1,3-dione
CID 25183788
2-(13,15-dioxo-3-thia-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaen-14-yl)-N,N-dimethylethanamine oxide
CID 44430349
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
2-hydroxy-7-thiophen-2-yl-4H-isoquinoline-1,3-dione
CID 57390151
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

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione (CID 57390113) is 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(-c3csc4ccccc34)ccc2C(=O)N1O.
What is the InChIKey of 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is PLQOYBYORNVUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3S/c19-16-8-11-7-10(5-6-12(11)17(20)18(16)21)14-9-22-15-4-2-1-3-13(14)15/h1-7,9,21H,8H2.
What are the key properties of 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione?
6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 309.35 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 57390113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).