1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C21H23NO3S — CID 110578475

IUPAC1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H23NO3S/c1-4-5-10-22-20(23)18(17-9-8-14(2)12-15(17)3)19(21(22)24)26-13-16-7-6-11-25-16/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyBMQXGNSFDCHQHR-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.71
Rot. Bonds7

About 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110578475) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110578475
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(C)cc2C)C1=O
InChIInChI=1S/C21H23NO3S/c1-4-5-10-22-20(23)18(17-9-8-14(2)12-15(17)3)19(21(22)24)26-13-16-7-6-11-25-16/h6-9,11-12H,4-5,10,13H2,1-3H3
InChIKeyBMQXGNSFDCHQHR-UHFFFAOYSA-N
XLogP4.71
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-4-ethylsulfanyl-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578265
3-benzylsulfanyl-4-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110578268
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578203
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579459
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
3-(2,4-dichlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110568407
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110578475) is 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is CCCCN1C(=O)C(SCc2ccco2)=C(c2ccc(C)cc2C)C1=O.
What is the InChIKey of 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is BMQXGNSFDCHQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-5-10-22-20(23)18(17-9-8-14(2)12-15(17)3)19(21(22)24)26-13-16-7-6-11-25-16/h6-9,11-12H,4-5,10,13H2,1-3H3.
What are the key properties of 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 369.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).