2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione

C19H13NO3S — CID 130649551

IUPAC2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ccc(O)c2ccccc12
InChIInChI=1S/C19H13NO3S/c21-16-9-10-17(13-6-2-1-5-12(13)16)24-11-20-18(22)14-7-3-4-8-15(14)19(20)23/h1-10,21H,11H2
InChIKeyPEZMPTKQVVPTCZ-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.89
Rot. Bonds3

About 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione

2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 130649551) has the molecular formula C19H13NO3S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID130649551
Molecular FormulaC19H13NO3S
Molecular Weight335.38 g/mol
Exact Mass335.06
IUPAC Name2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CSc1ccc(O)c2ccccc12
InChIInChI=1S/C19H13NO3S/c21-16-9-10-17(13-6-2-1-5-12(13)16)24-11-20-18(22)14-7-3-4-8-15(14)19(20)23/h1-10,21H,11H2
InChIKeyPEZMPTKQVVPTCZ-UHFFFAOYSA-N
XLogP3.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroprop-2-enylsulfanyl)naphthalen-1-ol
CID 112596094
2-[(2-amino-4-methylphenyl)sulfanylmethyl]isoindole-1,3-dione
CID 43302284
potassium trifluoro-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]boranuide
CID 112596223
3-[2-(4-hydroxynaphthalen-1-yl)sulfanylacetyl]-1,3-oxazolidin-2-one
CID 115945174
2-(naphthalen-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 2500697
4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
CID 112596012
N-(cyanomethyl)-2-(4-hydroxynaphthalen-1-yl)sulfanylacetamide
CID 112596059
3-(4-hydroxynaphthalen-1-yl)sulfanylpropanehydrazide
CID 112596219
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 137144429
2-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3289330
2-[(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3959221

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione (CID 130649551) is 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CSc1ccc(O)c2ccccc12.
What is the InChIKey of 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is PEZMPTKQVVPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO3S/c21-16-9-10-17(13-6-2-1-5-12(13)16)24-11-20-18(22)14-7-3-4-8-15(14)19(20)23/h1-10,21H,11H2.
What are the key properties of 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 335.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxynaphthalen-1-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 130649551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).