1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C21H23NO4S — CID 110576483

IUPAC1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C21H23NO4S/c1-4-11-25-16-9-7-15(8-10-16)18-19(27-14(2)3)21(24)22(20(18)23)13-17-6-5-12-26-17/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyZXUOLCYXWJQDOE-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.49
Rot. Bonds8

About 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576483) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576483
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C21H23NO4S/c1-4-11-25-16-9-7-15(8-10-16)18-19(27-14(2)3)21(24)22(20(18)23)13-17-6-5-12-26-17/h5-10,12,14H,4,11,13H2,1-3H3
InChIKeyZXUOLCYXWJQDOE-UHFFFAOYSA-N
XLogP4.49
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577011
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
1-[2-(4-fluorophenyl)ethyl]-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576358
1-(furan-2-ylmethyl)-3-(4-methylphenyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110600496
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
1-butyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546566
1-(furan-2-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572160
1-[(4-methylphenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110551006
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576324
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110546945

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576483) is 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(SC(C)C)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is ZXUOLCYXWJQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-4-11-25-16-9-7-15(8-10-16)18-19(27-14(2)3)21(24)22(20(18)23)13-17-6-5-12-26-17/h5-10,12,14H,4,11,13H2,1-3H3.
What are the key properties of 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 385.49 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).