3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione

C16H18N2O3S — CID 123685643

IUPAC3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione
SMILESCC1CC=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=S)CC21
InChIInChI=1S/C16H18N2O3S/c1-9-4-2-3-5-10-11(9)8-14(22)18(16(10)21)12-6-7-13(19)17-15(12)20/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,17,19,20)
InChIKeyOKELKVBTTXKYEA-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.49
Rot. Bonds1

About 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione

3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione (PubChem CID 123685643) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione
PubChem CID123685643
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione
SMILESCC1CC=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=S)CC21
InChIInChI=1S/C16H18N2O3S/c1-9-4-2-3-5-10-11(9)8-14(22)18(16(10)21)12-6-7-13(19)17-15(12)20/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,17,19,20)
InChIKeyOKELKVBTTXKYEA-UHFFFAOYSA-N
XLogP1.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.49
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'}

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Related Compounds

4-methyl-2-(6-oxo-2-sulfanylidenepiperidin-3-yl)-3a,4-dihydroisoindole-1,3-dione
CID 155031248
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
(1S,5R)-3-[(3R)-2,6-dioxopiperidin-3-yl]-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 139075948
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
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
2-(2,6-dioxopiperidin-3-yl)-6-methyl-6,7-dihydro-5H-cyclopenta[f]isoindole-1,3-dione
CID 170402784
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
7-(2,6-dioxopiperidin-3-yl)-3a,4,10,10a-tetrahydroisoindolo[5,6-f]isoindole-1,3,6,8-tetrone
CID 172549870
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)-5-methyl-6-propan-2-ylisoindole-1,3-dione
CID 178005064

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione (CID 123685643) is 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione is CC1CC=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=S)CC21.
What is the InChIKey of 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione?
The InChIKey is OKELKVBTTXKYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9-4-2-3-5-10-11(9)8-14(22)18(16(10)21)12-6-7-13(19)17-15(12)20/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,17,19,20).
What are the key properties of 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione?
3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione has a molecular weight of 318.40 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1-oxo-3-sulfanylidene-4,4a,5,6-tetrahydrocyclohepta[c]pyridin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 123685643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).