1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

C23H17F2NO5S — CID 110565157

IUPAC1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1OC
InChIInChI=1S/C23H17F2NO5S/c1-29-18-8-5-13(10-19(18)30-2)20-21(32-12-15-4-3-9-31-15)23(28)26(22(20)27)17-11-14(24)6-7-16(17)25/h3-11H,12H2,1-2H3
InChIKeyIOKSXERYTDIFOC-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.79
Rot. Bonds7

About 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110565157) has the molecular formula C23H17F2NO5S and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
PubChem CID110565157
Molecular FormulaC23H17F2NO5S
Molecular Weight457.45 g/mol
Exact Mass457.08
IUPAC Name1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1OC
InChIInChI=1S/C23H17F2NO5S/c1-29-18-8-5-13(10-19(18)30-2)20-21(32-12-15-4-3-9-31-15)23(28)26(22(20)27)17-11-14(24)6-7-16(17)25/h3-11H,12H2,1-2H3
InChIKeyIOKSXERYTDIFOC-UHFFFAOYSA-N
XLogP4.79
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.79
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-(3,4-dimethoxyphenyl)-1-[(2-fluorophenyl)methyl]-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564436
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567796
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576269
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110545784
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567546
N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
1-(2-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione (CID 110565157) is 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cc(F)ccc3F)C2=O)cc1OC.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is IOKSXERYTDIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO5S/c1-29-18-8-5-13(10-19(18)30-2)20-21(32-12-15-4-3-9-31-15)23(28)26(22(20)27)17-11-14(24)6-7-16(17)25/h3-11H,12H2,1-2H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 457.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).