4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione

C24H23NO3S — CID 142855803

IUPAC4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione
SMILESC=Cc1c(=O)n(CC(C)(C)CO)c(=O)c2ccc3c4ccccc4sc(C)c3c12
InChIInChI=1S/C24H23NO3S/c1-5-15-21-18(23(28)25(22(15)27)12-24(3,4)13-26)11-10-17-16-8-6-7-9-19(16)29-14(2)20(17)21/h5-11,26H,1,12-13H2,2-4H3
InChIKeyJDWSBVXFJJZZTN-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.70
Rot. Bonds4

About 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione

4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione (PubChem CID 142855803) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione
PubChem CID142855803
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione
SMILESC=Cc1c(=O)n(CC(C)(C)CO)c(=O)c2ccc3c4ccccc4sc(C)c3c12
InChIInChI=1S/C24H23NO3S/c1-5-15-21-18(23(28)25(22(15)27)12-24(3,4)13-26)11-10-17-16-8-6-7-9-19(16)29-14(2)20(17)21/h5-11,26H,1,12-13H2,2-4H3
InChIKeyJDWSBVXFJJZZTN-UHFFFAOYSA-N
XLogP4.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione?
The IUPAC name of 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione (CID 142855803) is 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione.
What is the SMILES notation for 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione?
The canonical SMILES for 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione is C=Cc1c(=O)n(CC(C)(C)CO)c(=O)c2ccc3c4ccccc4sc(C)c3c12.
What is the InChIKey of 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione?
The InChIKey is JDWSBVXFJJZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-5-15-21-18(23(28)25(22(15)27)12-24(3,4)13-26)11-10-17-16-8-6-7-9-19(16)29-14(2)20(17)21/h5-11,26H,1,12-13H2,2-4H3.
What are the key properties of 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione?
4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione has a molecular weight of 405.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-(3-hydroxy-2,2-dimethylpropyl)-5-methylthiochromeno[3,4-f]isoquinoline-1,3-dione is sourced from PubChem (CID 142855803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).