3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione

C27H21NO4S — CID 110547781

IUPAC3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C27H21NO4S/c1-2-31-20-14-12-19(13-15-20)24-25(33-17-21-9-6-16-32-21)27(30)28(26(24)29)23-11-5-8-18-7-3-4-10-22(18)23/h3-16H,2,17H2,1H3
InChIKeyNFWSGJUTDSYGHY-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.05
Rot. Bonds7

About 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 110547781) has the molecular formula C27H21NO4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID110547781
Molecular FormulaC27H21NO4S
Molecular Weight455.54 g/mol
Exact Mass455.12
IUPAC Name3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc4ccccc34)C2=O)cc1
InChIInChI=1S/C27H21NO4S/c1-2-31-20-14-12-19(13-15-20)24-25(33-17-21-9-6-16-32-21)27(30)28(26(24)29)23-11-5-8-18-7-3-4-10-22(18)23/h3-16H,2,17H2,1H3
InChIKeyNFWSGJUTDSYGHY-UHFFFAOYSA-N
XLogP6.05
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.05
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-ethoxyphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557191
1-(4-chloro-2-methylphenyl)-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547908
3-(4-ethoxyphenyl)-1-(3-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110547260
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110546945
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546836
1-(2,3-dichlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574841
3-(furan-2-ylmethylsulfanyl)-1-(3-methoxyphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576324
3-(furan-2-ylmethylsulfanyl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557696
1-(2-chlorophenyl)-3-(4-fluorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546054
3-(furan-2-ylmethylsulfanyl)-1-phenyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575996
3-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542587

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione (CID 110547781) is 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione is CCOc1ccc(C2=C(SCc3ccco3)C(=O)N(c3cccc4ccccc34)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is NFWSGJUTDSYGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4S/c1-2-31-20-14-12-19(13-15-20)24-25(33-17-21-9-6-16-32-21)27(30)28(26(24)29)23-11-5-8-18-7-3-4-10-22(18)23/h3-16H,2,17H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 455.54 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110547781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).