4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione

C14H14N2O3S — CID 155031248

IUPAC4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
SMILESCC1C=CC=C2C(=O)N(C3CCC(=O)NC3=S)C(=O)C21
InChIInChI=1S/C14H14N2O3S/c1-7-3-2-4-8-11(7)14(19)16(13(8)18)9-5-6-10(17)15-12(9)20/h2-4,7,9,11H,5-6H2,1H3,(H,15,17,20)
InChIKeyNPTHRNOQLQCXSG-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.71
Rot. Bonds1

About 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione

4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione (PubChem CID 155031248) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
PubChem CID155031248
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
SMILESCC1C=CC=C2C(=O)N(C3CCC(=O)NC3=S)C(=O)C21
InChIInChI=1S/C14H14N2O3S/c1-7-3-2-4-8-11(7)14(19)16(13(8)18)9-5-6-10(17)15-12(9)20/h2-4,7,9,11H,5-6H2,1H3,(H,15,17,20)
InChIKeyNPTHRNOQLQCXSG-UHFFFAOYSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-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

3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione
CID 123685643
2-(2,6-dioxopiperidin-3-yl)-7-(6-hydroxyhexylamino)-4-methyl-3a,4-dihydroisoindole-1,3-dione
CID 170109322
7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione
CID 155331354
3-(2,5-dimethyl-4-oxo-4a,8a-dihydroquinazolin-3-yl)piperidine-2,6-dione
CID 129170693
2-[[4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-3aH-isoindol-4-yl]oxy]acetic acid
CID 138696454
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
CID 88912228
CID 153393837
CID 153393837
ethane;3-(5-methyl-2-oxo-3,4-dihydrocyclohepta[b]pyrrol-1-yl)piperidine-2,6-dione
CID 177010708
2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
N-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxo-4a,8a-dihydroquinazolin-5-yl]methyl]-2-phenylacetamide
CID 126583753

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The IUPAC name of 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione (CID 155031248) is 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The canonical SMILES for 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione is CC1C=CC=C2C(=O)N(C3CCC(=O)NC3=S)C(=O)C21.
What is the InChIKey of 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
The InChIKey is NPTHRNOQLQCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-7-3-2-4-8-11(7)14(19)16(13(8)18)9-5-6-10(17)15-12(9)20/h2-4,7,9,11H,5-6H2,1H3,(H,15,17,20).
What are the key properties of 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione?
4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 290.34 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 155031248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).