3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

C26H23NO4S — CID 110564861

IUPAC3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC
InChIInChI=1S/C26H23NO4S/c1-16-9-8-12-20(17(16)2)27-25(28)23(18-13-14-21(30-3)22(15-18)31-4)24(26(27)29)32-19-10-6-5-7-11-19/h5-15H,1-4H3
InChIKeyLJTKRBFPOMQSRM-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.40
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 110564861) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID110564861
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC
InChIInChI=1S/C26H23NO4S/c1-16-9-8-12-20(17(16)2)27-25(28)23(18-13-14-21(30-3)22(15-18)31-4)24(26(27)29)32-19-10-6-5-7-11-19/h5-15H,1-4H3
InChIKeyLJTKRBFPOMQSRM-UHFFFAOYSA-N
XLogP5.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.40
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-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110550560
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110564864
N-[4-[1-(2,3-dimethylphenyl)-2,5-dioxo-4-phenylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563429
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
1-(3-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557160
1-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571146
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-(3,4-dimethoxyphenyl)-4-phenylsulfanyl-1-prop-2-enylpyrrole-2,5-dione
CID 110564529
3-(3,4-dimethoxyphenyl)-1-(3-methoxypropyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564363

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione (CID 110564861) is 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C)c3C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is LJTKRBFPOMQSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-16-9-8-12-20(17(16)2)27-25(28)23(18-13-14-21(30-3)22(15-18)31-4)24(26(27)29)32-19-10-6-5-7-11-19/h5-15H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 445.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110564861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).