2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione

C20H24N2O3S — CID 23452155

IUPAC2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
SMILESCN(C)Cc1ccc(CSCCCCN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C20H24N2O3S/c1-21(2)13-15-9-10-16(25-15)14-26-12-6-5-11-22-19(23)17-7-3-4-8-18(17)20(22)24/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyCZUBZZAWYBHEOZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.65
Rot. Bonds9

About 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione

2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione (PubChem CID 23452155) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
PubChem CID23452155
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione
SMILESCN(C)Cc1ccc(CSCCCCN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C20H24N2O3S/c1-21(2)13-15-9-10-16(25-15)14-26-12-6-5-11-22-19(23)17-7-3-4-8-18(17)20(22)24/h3-4,7-10H,5-6,11-14H2,1-2H3
InChIKeyCZUBZZAWYBHEOZ-UHFFFAOYSA-N
XLogP3.65
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(7-propylsulfanylheptyl)isoindole-1,3-dione
CID 139959295
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
S-[5-(1,3-dioxoisoindol-2-yl)pentyl] ethanethioate
CID 87173921
2-[3-[furan-2-ylmethyl(methyl)amino]propyl]isoindole-1,3-dione
CID 38146081
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
2-[2-(3-hydroxypropylsulfanyl)ethyl]isoindole-1,3-dione
CID 66115003
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981
2-[2-[(4-methyl-1,3-oxazol-5-yl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 20550084
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione (CID 23452155) is 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione is CN(C)Cc1ccc(CSCCCCN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione?
The InChIKey is CZUBZZAWYBHEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-21(2)13-15-9-10-16(25-15)14-26-12-6-5-11-22-19(23)17-7-3-4-8-18(17)20(22)24/h3-4,7-10H,5-6,11-14H2,1-2H3.
What are the key properties of 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione?
2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione has a molecular weight of 372.49 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 23452155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).