1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C21H21NO3S — CID 110565822

IUPAC1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C21H21NO3S/c1-3-4-14-22-20(23)18(16-12-8-9-13-17(16)25-2)19(21(22)24)26-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWXQIFRDCWRGYNG-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.37
Rot. Bonds7

About 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione

1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110565822) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110565822
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCCCCN1C(=O)C(Sc2ccccc2)=C(c2ccccc2OC)C1=O
InChIInChI=1S/C21H21NO3S/c1-3-4-14-22-20(23)18(16-12-8-9-13-17(16)25-2)19(21(22)24)26-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyWXQIFRDCWRGYNG-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chlorophenyl)sulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566458
3-[benzyl(ethyl)amino]-1-butyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565810
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566462
3-(4-methylphenyl)-1-octyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110573182
1-(2-chlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567863
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565770
1-butyl-3-(2-methoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110565797
1-butyl-3-(3,5-dimethylpiperidin-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565793
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363
1-(2,5-difluorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567821
3-(3,4-dimethylphenyl)-1-hexyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110549362
1-cyclohexyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110566056

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110565822) is 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is CCCCN1C(=O)C(Sc2ccccc2)=C(c2ccccc2OC)C1=O.
What is the InChIKey of 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is WXQIFRDCWRGYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-3-4-14-22-20(23)18(16-12-8-9-13-17(16)25-2)19(21(22)24)26-15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 367.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110565822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).