3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione

C16H12N2O3S — CID 163258587

IUPAC3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(S)c4cccc2c34)C(=O)N1
InChIInChI=1S/C16H12N2O3S/c19-13-7-5-11(15(20)17-13)18-10-3-1-2-8-12(22)6-4-9(14(8)10)16(18)21/h1-4,6,11,22H,5,7H2,(H,17,19,20)
InChIKeyLSXUDPSGZRLSME-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.89
Rot. Bonds1

About 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione

3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione (PubChem CID 163258587) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
PubChem CID163258587
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3ccc(S)c4cccc2c34)C(=O)N1
InChIInChI=1S/C16H12N2O3S/c19-13-7-5-11(15(20)17-13)18-10-3-1-2-8-12(22)6-4-9(14(8)10)16(18)21/h1-4,6,11,22H,5,7H2,(H,17,19,20)
InChIKeyLSXUDPSGZRLSME-UHFFFAOYSA-N
XLogP1.89
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[5-[methyl(2,2,2-trifluoroethyl)amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258558
3-[5-(4-acetyl-1,4-diazepan-1-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258445
3-(2-oxobenzo[cd]indol-1-yl)pyrrolidine-2,5-dione
CID 167009255
3-(4-methyl-9-oxo-4,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1,6,8(15),11,13-pentaen-10-yl)piperidine-2,6-dione
CID 170415929
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
5-bromo-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167920
5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167936
3-[5-[[(2-fluoro-5-methylphenyl)methylamino]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259378

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione?
The IUPAC name of 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione (CID 163258587) is 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione is O=C1CCC(N2C(=O)c3ccc(S)c4cccc2c34)C(=O)N1.
What is the InChIKey of 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione?
The InChIKey is LSXUDPSGZRLSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-13-7-5-11(15(20)17-13)18-10-3-1-2-8-12(22)6-4-9(14(8)10)16(18)21/h1-4,6,11,22H,5,7H2,(H,17,19,20).
What are the key properties of 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione?
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione has a molecular weight of 312.35 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 163258587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).