7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione

C16H16N2O3S — CID 155331354

IUPAC7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione
SMILESCC1=CC=C2CC(=O)N(C3CCC(=O)NC3=S)C(=O)C2=CC1
InChIInChI=1S/C16H16N2O3S/c1-9-2-4-10-8-14(20)18(16(21)11(10)5-3-9)12-6-7-13(19)17-15(12)22/h2,4-5,12H,3,6-8H2,1H3,(H,17,19,22)
InChIKeyCGNFVTHVJFOFBU-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.55
Rot. Bonds1

About 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione

7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione (PubChem CID 155331354) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione.

Molecular Properties

Compound Name7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione
PubChem CID155331354
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione
SMILESCC1=CC=C2CC(=O)N(C3CCC(=O)NC3=S)C(=O)C2=CC1
InChIInChI=1S/C16H16N2O3S/c1-9-2-4-10-8-14(20)18(16(21)11(10)5-3-9)12-6-7-13(19)17-15(12)22/h2,4-5,12H,3,6-8H2,1H3,(H,17,19,22)
InChIKeyCGNFVTHVJFOFBU-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.55
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 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione with MolForge

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Related Compounds

4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
CID 155031248
ethane;3-(5-methyl-2-oxo-3,4-dihydrocyclohepta[b]pyrrol-1-yl)piperidine-2,6-dione
CID 177010708
4-(2,6-dioxopiperidin-3-yl)-1a,6a-dihydrooxireno[2,3-f]isoindole-3,5-dione
CID 88553247
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
8-amino-2-(2,6-dioxopiperidin-3-yl)-4H-isoquinoline-1,3-dione
CID 172771986
2-(6-methylidene-2-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione
CID 88912228
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxopiperidin-3-yl)-5-methyl-6-propan-2-ylisoindole-1,3-dione
CID 178005064
3-[(5Z,7Z)-2-butyl-8-methyl-10-oxo-4,9-dihydro-1,3-diazecin-1-yl]piperidine-2,6-dione
CID 67472020
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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione?
The IUPAC name of 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione (CID 155331354) is 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione.
What is the SMILES notation for 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione?
The canonical SMILES for 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione is CC1=CC=C2CC(=O)N(C3CCC(=O)NC3=S)C(=O)C2=CC1.
What is the InChIKey of 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione?
The InChIKey is CGNFVTHVJFOFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-2-4-10-8-14(20)18(16(21)11(10)5-3-9)12-6-7-13(19)17-15(12)22/h2,4-5,12H,3,6-8H2,1H3,(H,17,19,22).
What are the key properties of 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione?
7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione has a molecular weight of 316.38 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-4,8-dihydrocyclohepta[c]pyridine-1,3-dione is sourced from PubChem (CID 155331354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).