2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione

C20H15NO3S — CID 118732922

IUPAC2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O
InChIInChI=1S/C20H15NO3S/c22-19-12-16-11-14(5-8-17(16)20(23)21(19)24)10-13-3-6-15(7-4-13)18-2-1-9-25-18/h1-9,11,24H,10,12H2
InChIKeyNKZFSAJZQUZCNL-UHFFFAOYSA-N
MW349.41 g/mol
LogP3.92
Rot. Bonds3

About 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione

2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 118732922) has the molecular formula C20H15NO3S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID118732922
Molecular FormulaC20H15NO3S
Molecular Weight349.41 g/mol
Exact Mass349.08
IUPAC Name2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O
InChIInChI=1S/C20H15NO3S/c22-19-12-16-11-14(5-8-17(16)20(23)21(19)24)10-13-3-6-15(7-4-13)18-2-1-9-25-18/h1-9,11,24H,10,12H2
InChIKeyNKZFSAJZQUZCNL-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione (CID 118732922) is 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cc3ccc(-c4cccs4)cc3)ccc2C(=O)N1O.
What is the InChIKey of 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NKZFSAJZQUZCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3S/c22-19-12-16-11-14(5-8-17(16)20(23)21(19)24)10-13-3-6-15(7-4-13)18-2-1-9-25-18/h1-9,11,24H,10,12H2.
What are the key properties of 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione?
2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 349.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(4-thiophen-2-ylphenyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 118732922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).