3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C24H20FNO5S — CID 110564436

IUPAC3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C24H20FNO5S/c1-29-19-10-9-15(12-20(19)30-2)21-22(32-14-17-7-5-11-31-17)24(28)26(23(21)27)13-16-6-3-4-8-18(16)25/h3-12H,13-14H2,1-2H3
InChIKeyPAWFHOCLPIEQDH-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.65
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110564436) has the molecular formula C24H20FNO5S and a molecular weight of 453.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110564436
Molecular FormulaC24H20FNO5S
Molecular Weight453.49 g/mol
Exact Mass453.10
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3F)C2=O)cc1OC
InChIInChI=1S/C24H20FNO5S/c1-29-19-10-9-15(12-20(19)30-2)21-22(32-14-17-7-5-11-31-17)24(28)26(23(21)27)13-16-6-3-4-8-18(16)25/h3-12H,13-14H2,1-2H3
InChIKeyPAWFHOCLPIEQDH-UHFFFAOYSA-N
XLogP4.65
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.65
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

1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110565157
3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110563919
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110546945
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558892
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110543351
3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110596812
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567796
1-(3-chloro-4-methoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557209

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110564436) is 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCc3ccco3)C(=O)N(Cc3ccccc3F)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is PAWFHOCLPIEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S/c1-29-19-10-9-15(12-20(19)30-2)21-22(32-14-17-7-5-11-31-17)24(28)26(23(21)27)13-16-6-3-4-8-18(16)25/h3-12H,13-14H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 453.49 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).