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

C19H18N2O5S — CID 110541297

IUPAC1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H18N2O5S/c1-2-3-10-20-18(22)16(13-6-8-14(9-7-13)21(24)25)17(19(20)23)27-12-15-5-4-11-26-15/h4-9,11H,2-3,10,12H2,1H3
InChIKeyXNXUESLVGAYAPR-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.00
Rot. Bonds8

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

1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541297) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541297
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C19H18N2O5S/c1-2-3-10-20-18(22)16(13-6-8-14(9-7-13)21(24)25)17(19(20)23)27-12-15-5-4-11-26-15/h4-9,11H,2-3,10,12H2,1H3
InChIKeyXNXUESLVGAYAPR-UHFFFAOYSA-N
XLogP4.00
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
3-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542559
1-(4-fluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542043
3-(furan-2-ylmethylsulfanyl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542445
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
1-decyl-3-(furan-2-ylmethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553537
3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560210
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541297) is 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCCCN1C(=O)C(SCc2ccco2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is XNXUESLVGAYAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-2-3-10-20-18(22)16(13-6-8-14(9-7-13)21(24)25)17(19(20)23)27-12-15-5-4-11-26-15/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 386.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).