1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H21NO4S — CID 110561498

IUPAC1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-8-6-5-7-9-14)20(23)22(21(19)24)15-10-11-16(25-3)17(12-15)26-4/h5-13H,1-4H3
InChIKeyNXBOIQWLVJMHLP-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.13
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110561498) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110561498
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-8-6-5-7-9-14)20(23)22(21(19)24)15-10-11-16(25-3)17(12-15)26-4/h5-13H,1-4H3
InChIKeyNXBOIQWLVJMHLP-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-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-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
CID 110561021
1-(3,4-dimethoxyphenyl)-3-ethylsulfanyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567393
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110561498) is 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(SC(C)C)=C(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is NXBOIQWLVJMHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-8-6-5-7-9-14)20(23)22(21(19)24)15-10-11-16(25-3)17(12-15)26-4/h5-13H,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 383.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110561498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).