2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one

C14H12N2O2S2 — CID 146606885

IUPAC2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2CC1=S
InChIInChI=1S/C14H12N2O2S2/c17-13-10(5-6-11(19)15-13)16-12(20)7-8-3-1-2-4-9(8)14(16)18/h1-4,10H,5-7H2,(H,15,17,19)
InChIKeyANAGHSNBGOBBJE-UHFFFAOYSA-N
MW304.40 g/mol
LogP1.62
Rot. Bonds1

About 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one

2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one (PubChem CID 146606885) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one
PubChem CID146606885
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2CC1=S
InChIInChI=1S/C14H12N2O2S2/c17-13-10(5-6-11(19)15-13)16-12(20)7-8-3-1-2-4-9(8)14(16)18/h1-4,10H,5-7H2,(H,15,17,19)
InChIKeyANAGHSNBGOBBJE-UHFFFAOYSA-N
XLogP1.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one
CID 158462957
3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
CID 155468762
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one
CID 166813632
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
CID 88912228
tetrakis(2,2-dimethylpropane);bis(2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione);bis(3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione)
CID 163449958
methylazanium;3-(3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155746155
bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one?
The IUPAC name of 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one (CID 146606885) is 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one.
What is the SMILES notation for 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one?
The canonical SMILES for 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one is O=C1NC(=S)CCC1N1C(=O)c2ccccc2CC1=S.
What is the InChIKey of 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one?
The InChIKey is ANAGHSNBGOBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c17-13-10(5-6-11(19)15-13)16-12(20)7-8-3-1-2-4-9(8)14(16)18/h1-4,10H,5-7H2,(H,15,17,19).
What are the key properties of 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one?
2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one has a molecular weight of 304.40 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one is sourced from PubChem (CID 146606885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).