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

C23H25N3O2S — CID 23876620

IUPAC1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C23H25N3O2S/c1-16-13-17(2)15-18(14-16)26-22(27)20(25-11-9-24(3)10-12-25)21(23(26)28)29-19-7-5-4-6-8-19/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYYRQPJBXNJALLY-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.43
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione (PubChem CID 23876620) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione
PubChem CID23876620
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione
SMILESCc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C23H25N3O2S/c1-16-13-17(2)15-18(14-16)26-22(27)20(25-11-9-24(3)10-12-25)21(23(26)28)29-19-7-5-4-6-8-19/h4-8,13-15H,9-12H2,1-3H3
InChIKeyYYRQPJBXNJALLY-UHFFFAOYSA-N
XLogP3.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.43
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

1-(3,5-dimethylphenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]-4-phenylpyrrole-2,5-dione
CID 110595037
2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione
CID 118505462
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575763
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 23881471
7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione
CID 118505909
1-(3,5-dimethylphenyl)-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110560462
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 23966227
1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 3386825
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
3-(2-methoxyphenyl)-1-(3-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567255

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione (CID 23876620) is 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione is Cc1cc(C)cc(N2C(=O)C(Sc3ccccc3)=C(N3CCN(C)CC3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione?
The InChIKey is YYRQPJBXNJALLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-13-17(2)15-18(14-16)26-22(27)20(25-11-9-24(3)10-12-25)21(23(26)28)29-19-7-5-4-6-8-19/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione?
1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione has a molecular weight of 407.54 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 23876620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).