2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione

C25H25NO2S — CID 139959390

IUPAC2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCSc1cccc2ccccc12
InChIInChI=1S/C25H25NO2S/c27-24-21-14-6-7-15-22(21)25(28)26(24)17-8-2-1-3-9-18-29-23-16-10-12-19-11-4-5-13-20(19)23/h4-7,10-16H,1-3,8-9,17-18H2
InChIKeyLYGQPIIYVCCTQU-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.18
Rot. Bonds9

About 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione

2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione (PubChem CID 139959390) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
PubChem CID139959390
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCSc1cccc2ccccc12
InChIInChI=1S/C25H25NO2S/c27-24-21-14-6-7-15-22(21)25(28)26(24)17-8-2-1-3-9-18-29-23-16-10-12-19-11-4-5-13-20(19)23/h4-7,10-16H,1-3,8-9,17-18H2
InChIKeyLYGQPIIYVCCTQU-UHFFFAOYSA-N
XLogP6.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[4-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutyl]isoindole-1,3-dione
CID 16535355
CID 88976080
CID 88976080
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]butyl]isoindole-1,3-dione
CID 7732303
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
amino-[3-[4-(1,3-dioxoisoindol-2-yl)butylsulfanyl]phenyl]-oxoazanium
CID 173152534
4-(1,3-dioxoisoindol-2-yl)butylsulfanyl sulfate
CID 23326213
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825

Frequently Asked Questions

What is the IUPAC name of 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione?
The IUPAC name of 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione (CID 139959390) is 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione?
The canonical SMILES for 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCSc1cccc2ccccc12.
What is the InChIKey of 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione?
The InChIKey is LYGQPIIYVCCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2S/c27-24-21-14-6-7-15-22(21)25(28)26(24)17-8-2-1-3-9-18-29-23-16-10-12-19-11-4-5-13-20(19)23/h4-7,10-16H,1-3,8-9,17-18H2.
What are the key properties of 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione?
2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione has a molecular weight of 403.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-naphthalen-1-ylsulfanylheptyl)isoindole-1,3-dione is sourced from PubChem (CID 139959390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).