3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione

C21H23NO3S — CID 110559998

IUPAC3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-2-3-4-8-13-22-20(23)18(16-10-6-5-7-11-16)19(21(22)24)26-15-17-12-9-14-25-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyJCOCVGXCNAPAEV-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.87
Rot. Bonds9

About 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione

3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione (PubChem CID 110559998) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
PubChem CID110559998
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-2-3-4-8-13-22-20(23)18(16-10-6-5-7-11-16)19(21(22)24)26-15-17-12-9-14-25-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyJCOCVGXCNAPAEV-UHFFFAOYSA-N
XLogP4.87
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-pentylpyrrole-2,5-dione
CID 110543668
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
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-(furan-2-ylmethylsulfanyl)-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110560351
1-butyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578475
3-benzylsulfanyl-4-(4-fluorophenyl)-1-hexylpyrrole-2,5-dione
CID 110544256
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
3-(4-chlorophenyl)sulfanyl-1-decyl-4-phenylpyrrole-2,5-dione
CID 110560034
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione (CID 110559998) is 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione is CCCCCCN1C(=O)C(SCc2ccco2)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione?
The InChIKey is JCOCVGXCNAPAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-2-3-4-8-13-22-20(23)18(16-10-6-5-7-11-16)19(21(22)24)26-15-17-12-9-14-25-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione has a molecular weight of 369.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110559998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).