2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione

C25H19N3O4S — CID 58318636

IUPAC2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc2ncccc2nc1-c1ccccc1S(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19N3O4S/c1-15(28-24(29)16-8-3-4-9-17(16)25(28)30)19-14-21-20(11-7-13-26-21)27-23(19)18-10-5-6-12-22(18)33(2,31)32/h3-15H,1-2H3
InChIKeyNAJAZADOHTWYMJ-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.06
Rot. Bonds4

About 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione

2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 58318636) has the molecular formula C25H19N3O4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID58318636
Molecular FormulaC25H19N3O4S
Molecular Weight457.51 g/mol
Exact Mass457.11
IUPAC Name2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
SMILESCC(c1cc2ncccc2nc1-c1ccccc1S(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H19N3O4S/c1-15(28-24(29)16-8-3-4-9-17(16)25(28)30)19-14-21-20(11-7-13-26-21)27-23(19)18-10-5-6-12-22(18)33(2,31)32/h3-15H,1-2H3
InChIKeyNAJAZADOHTWYMJ-UHFFFAOYSA-N
XLogP4.06
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
CID 155510674
US11472805, Example 94
CID 124147879
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-isoquinolin-3-ylmethanone
CID 70739126
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-8-ylbutanamide
CID 4186882
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-quinolin-5-ylbutanamide
CID 126456974
6-{[4-Fluoro-2-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20917823
1-[(4aR,7aS)-6,6-dioxo-4-(quinoxaline-6-carbonyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 72837790
(5-Methylsulfonyl-2-pyridin-4-ylphenyl)-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 57753678
2-(1-(2-(2-fluorophenyl)-1,5-naphthyridin-3-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 58318591
2-(1-(7-Fluoro-2-(2-(methylsulfonyl)phenyl)-1,5-naphthyridin-3-yl)ethyl) isoindoline-1,3-dione
CID 58318599
2-[1-[2-(3,5-Difluorophenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione
CID 58318633
2-(1-(2-(3-fluorophenyl)-1,5-naphthyridin-3-yl)ethyl)-1H-isoindole-1,3(2H)-dione
CID 58318641

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione (CID 58318636) is 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione is CC(c1cc2ncccc2nc1-c1ccccc1S(C)(=O)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NAJAZADOHTWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S/c1-15(28-24(29)16-8-3-4-9-17(16)25(28)30)19-14-21-20(11-7-13-26-21)27-23(19)18-10-5-6-12-22(18)33(2,31)32/h3-15H,1-2H3.
What are the key properties of 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione?
2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 457.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-methylsulfonylphenyl)-1,5-naphthyridin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 58318636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).