6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione

C21H13NO3S — CID 57400555

IUPAC6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3cccc4c3sc3ccccc34)ccc2C(=O)N1O
InChIInChI=1S/C21H13NO3S/c23-19-11-13-10-12(8-9-15(13)21(24)22(19)25)14-5-3-6-17-16-4-1-2-7-18(16)26-20(14)17/h1-10,25H,11H2
InChIKeyAAHJDRGYXFVXTE-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.64
Rot. Bonds1

About 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione

6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione (PubChem CID 57400555) has the molecular formula C21H13NO3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione
PubChem CID57400555
Molecular FormulaC21H13NO3S
Molecular Weight359.41 g/mol
Exact Mass359.06
IUPAC Name6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(-c3cccc4c3sc3ccccc34)ccc2C(=O)N1O
InChIInChI=1S/C21H13NO3S/c23-19-11-13-10-12(8-9-15(13)21(24)22(19)25)14-5-3-6-17-16-4-1-2-7-18(16)26-20(14)17/h1-10,25H,11H2
InChIKeyAAHJDRGYXFVXTE-UHFFFAOYSA-N
XLogP4.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.64
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

99TC0Y7Hir
CID 16059812
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
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
6-(1-benzothiophen-3-yl)-2-hydroxy-4H-isoquinoline-1,3-dione
CID 57390113
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-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-hydroxy-1-benzothiophene-2-carboxamide
CID 71712742
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-fluoro-N-hydroxy-1-benzothiophene-2-carboxamide
CID 118728435
N-(3-Thienylmethyl)-1,8-naphthalimide
CID 168308980

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione?
The IUPAC name of 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione (CID 57400555) is 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione?
The canonical SMILES for 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione is O=C1Cc2cc(-c3cccc4c3sc3ccccc34)ccc2C(=O)N1O.
What is the InChIKey of 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione?
The InChIKey is AAHJDRGYXFVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3S/c23-19-11-13-10-12(8-9-15(13)21(24)22(19)25)14-5-3-6-17-16-4-1-2-7-18(16)26-20(14)17/h1-10,25H,11H2.
What are the key properties of 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione?
6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione has a molecular weight of 359.41 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-4-yl-2-hydroxy-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 57400555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).