3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

C26H23NO4S — CID 110573679

IUPAC3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C26H23NO4S/c1-17-9-11-19(12-10-17)23-24(32-16-18-7-5-4-6-8-18)26(29)27(25(23)28)21-15-20(30-2)13-14-22(21)31-3/h4-15H,16H2,1-3H3
InChIKeyQGQSOXDOLXMUPG-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.23
Rot. Bonds7

About 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573679) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573679
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OC)c(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)c1
InChIInChI=1S/C26H23NO4S/c1-17-9-11-19(12-10-17)23-24(32-16-18-7-5-4-6-8-18)26(29)27(25(23)28)21-15-20(30-2)13-14-22(21)31-3/h4-15H,16H2,1-3H3
InChIKeyQGQSOXDOLXMUPG-UHFFFAOYSA-N
XLogP5.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-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-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
3-benzylsulfanyl-1-(2,4-dimethylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574523
3-benzylsulfanyl-1-(2-methoxy-5-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555191
1-(2,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549982
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
N-[4-[4-benzylsulfanyl-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563586
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
3-(2-hydroxyethylsulfanyl)-1-(2-methoxy-5-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576141
3-benzylsulfanyl-1-(2-chlorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110548151
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573679) is 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is COc1ccc(OC)c(N2C(=O)C(SCc3ccccc3)=C(c3ccc(C)cc3)C2=O)c1.
What is the InChIKey of 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is QGQSOXDOLXMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-17-9-11-19(12-10-17)23-24(32-16-18-7-5-4-6-8-18)26(29)27(25(23)28)21-15-20(30-2)13-14-22(21)31-3/h4-15H,16H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 445.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).