1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C25H21NO3S — CID 110573444

IUPAC1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H21NO3S/c1-3-29-21-12-8-7-11-20(21)26-24(27)22(18-15-13-17(2)14-16-18)23(25(26)28)30-19-9-5-4-6-10-19/h4-16H,3H2,1-2H3
InChIKeyNEZGITNFVFPCOK-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.47
Rot. Bonds6

About 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110573444) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110573444
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H21NO3S/c1-3-29-21-12-8-7-11-20(21)26-24(27)22(18-15-13-17(2)14-16-18)23(25(26)28)30-19-9-5-4-6-10-19/h4-16H,3H2,1-2H3
InChIKeyNEZGITNFVFPCOK-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574296
3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561465
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572455
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571214
3-(3,4-dimethylphenyl)-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110550437
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110547658
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
1-(3-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110544691
1-[4-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110546163

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110573444) is 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is NEZGITNFVFPCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-3-29-21-12-8-7-11-20(21)26-24(27)22(18-15-13-17(2)14-16-18)23(25(26)28)30-19-9-5-4-6-10-19/h4-16H,3H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 415.51 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110573444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).