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

C25H21NO4S — CID 110564894

IUPAC3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H21NO4S/c1-29-20-14-13-18(15-21(20)30-2)22-23(31-16-17-9-5-3-6-10-17)25(28)26(24(22)27)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyPOAMPSBUCVFJGU-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.92
Rot. Bonds7

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

3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione (PubChem CID 110564894) has the molecular formula C25H21NO4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
PubChem CID110564894
Molecular FormulaC25H21NO4S
Molecular Weight431.51 g/mol
Exact Mass431.12
IUPAC Name3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C25H21NO4S/c1-29-20-14-13-18(15-21(20)30-2)22-23(31-16-17-9-5-3-6-10-17)25(28)26(24(22)27)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyPOAMPSBUCVFJGU-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110564667
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110565064
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione (CID 110564894) is 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione is COc1ccc(C2=C(SCc3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione?
The InChIKey is POAMPSBUCVFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4S/c1-29-20-14-13-18(15-21(20)30-2)22-23(31-16-17-9-5-3-6-10-17)25(28)26(24(22)27)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione?
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione has a molecular weight of 431.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110564894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).