3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

C15H17N3O3S — CID 138627200

IUPAC3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(S)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C15H17N3O3S/c1-8(22)16-11-4-2-3-9-10(11)7-18(15(9)21)12-5-6-13(19)17-14(12)20/h2-4,8,12,16,22H,5-7H2,1H3,(H,17,19,20)
InChIKeyIVFBDLYERSOVSB-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.14
Rot. Bonds3

About 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 138627200) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID138627200
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(S)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C15H17N3O3S/c1-8(22)16-11-4-2-3-9-10(11)7-18(15(9)21)12-5-6-13(19)17-14(12)20/h2-4,8,12,16,22H,5-7H2,1H3,(H,17,19,20)
InChIKeyIVFBDLYERSOVSB-UHFFFAOYSA-N
XLogP1.14
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethyl]acetamide
CID 142743623
(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701900
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 167985763
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
4-tert-butyl-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzenesulfonamide
CID 167808346

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 138627200) is 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is CC(S)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IVFBDLYERSOVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-8(22)16-11-4-2-3-9-10(11)7-18(15(9)21)12-5-6-13(19)17-14(12)20/h2-4,8,12,16,22H,5-7H2,1H3,(H,17,19,20).
What are the key properties of 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 319.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(1-sulfanylethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 138627200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).