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

C15H22N2O3S — CID 134149165

IUPAC1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCSCc2ccc(CN(C)C)o2)C1=O
InChIInChI=1S/C15H22N2O3S/c1-11-8-14(18)17(15(11)19)6-7-21-10-13-5-4-12(20-13)9-16(2)3/h4-5,11H,6-10H2,1-3H3
InChIKeyQVWUPYIHRXPINQ-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.97
Rot. Bonds7

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

1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 134149165) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
PubChem CID134149165
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(CCSCc2ccc(CN(C)C)o2)C1=O
InChIInChI=1S/C15H22N2O3S/c1-11-8-14(18)17(15(11)19)6-7-21-10-13-5-4-12(20-13)9-16(2)3/h4-5,11H,6-10H2,1-3H3
InChIKeyQVWUPYIHRXPINQ-UHFFFAOYSA-N
XLogP1.97
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.97
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 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione (CID 134149165) is 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(CCSCc2ccc(CN(C)C)o2)C1=O.
What is the InChIKey of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is QVWUPYIHRXPINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-11-8-14(18)17(15(11)19)6-7-21-10-13-5-4-12(20-13)9-16(2)3/h4-5,11H,6-10H2,1-3H3.
What are the key properties of 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione?
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 310.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 134149165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).