3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

C26H23NO3S — CID 110574296

IUPAC3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H23NO3S/c1-3-17-30-22-12-8-7-11-21(22)27-25(28)23(19-15-13-18(2)14-16-19)24(26(27)29)31-20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3
InChIKeyDYVFABTYSGUBTB-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.86
Rot. Bonds7

About 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione

3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110574296) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110574296
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C26H23NO3S/c1-3-17-30-22-12-8-7-11-21(22)27-25(28)23(19-15-13-18(2)14-16-19)24(26(27)29)31-20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3
InChIKeyDYVFABTYSGUBTB-UHFFFAOYSA-N
XLogP5.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.86
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

1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110573444
3-phenyl-4-phenylsulfanyl-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561465
3-hydroxy-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110581255
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110542530
1-ethyl-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572455
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
3-(2,5-dimethylanilino)-4-phenyl-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110595786
1-(2-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577324
1-(2,5-dichlorophenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110574784
3-[methyl-(1-methylpiperidin-4-yl)amino]-4-(4-methylphenyl)-1-(2-propoxyphenyl)pyrrole-2,5-dione
CID 110574287

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione (CID 110574296) is 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccccc1N1C(=O)C(Sc2ccccc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DYVFABTYSGUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-3-17-30-22-12-8-7-11-21(22)27-25(28)23(19-15-13-18(2)14-16-19)24(26(27)29)31-20-9-5-4-6-10-20/h4-16H,3,17H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione?
3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 429.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-phenylsulfanyl-1-(2-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110574296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).