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

C18H20N2O3S — CID 14989504

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCN(C)Cc1ccc(CSCCN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C18H20N2O3S/c1-19(2)11-13-7-8-14(23-13)12-24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8H,9-12H2,1-2H3
InChIKeyVCCTWUFHIQYYHA-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.87
Rot. Bonds7

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

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 14989504) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione
PubChem CID14989504
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione
SMILESCN(C)Cc1ccc(CSCCN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C18H20N2O3S/c1-19(2)11-13-7-8-14(23-13)12-24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8H,9-12H2,1-2H3
InChIKeyVCCTWUFHIQYYHA-UHFFFAOYSA-N
XLogP2.87
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione (CID 14989504) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione is CN(C)Cc1ccc(CSCCN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is VCCTWUFHIQYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-19(2)11-13-7-8-14(23-13)12-24-10-9-20-17(21)15-5-3-4-6-16(15)18(20)22/h3-8H,9-12H2,1-2H3.
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 344.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 14989504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).