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

C22H24N2O4S — CID 110560210

IUPAC3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C22H24N2O4S/c25-21-19(17-6-2-1-3-7-17)20(29-16-18-8-4-13-28-18)22(26)24(21)10-5-9-23-11-14-27-15-12-23/h1-4,6-8,13H,5,9-12,14-16H2
InChIKeyHNHXKAYZXXEASG-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.02
Rot. Bonds8

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

3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110560210) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
PubChem CID110560210
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
SMILESO=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C22H24N2O4S/c25-21-19(17-6-2-1-3-7-17)20(29-16-18-8-4-13-28-18)22(26)24(21)10-5-9-23-11-14-27-15-12-23/h1-4,6-8,13H,5,9-12,14-16H2
InChIKeyHNHXKAYZXXEASG-UHFFFAOYSA-N
XLogP3.02
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethylsulfanyl)-1-hexyl-4-phenylpyrrole-2,5-dione
CID 110559998
1-(3-ethoxypropyl)-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560147
3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544438
3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-hexylpyrrole-2,5-dione
CID 110544255
1-butyl-3-(furan-2-ylmethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541297
3-(furan-2-ylmethylsulfanyl)-4-phenyl-1-propan-2-ylpyrrole-2,5-dione
CID 110560351
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
3-(4-fluoroanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594910
3-(3,5-dimethylanilino)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110594911
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110543351

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione (CID 110560210) is 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione is O=C1C(SCc2ccco2)=C(c2ccccc2)C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is HNHXKAYZXXEASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-21-19(17-6-2-1-3-7-17)20(29-16-18-8-4-13-28-18)22(26)24(21)10-5-9-23-11-14-27-15-12-23/h1-4,6-8,13H,5,9-12,14-16H2.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione?
3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 412.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).