3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C24H19ClN2O2S — CID 110548696

IUPAC3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C24H19ClN2O2S/c1-15-5-6-18(12-16(15)2)21-22(30-20-9-7-19(25)8-10-20)24(29)27(23(21)28)14-17-4-3-11-26-13-17/h3-13H,14H2,1-2H3
InChIKeyQSZOURUBAAPSOZ-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.42
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110548696) has the molecular formula C24H19ClN2O2S and a molecular weight of 434.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110548696
Molecular FormulaC24H19ClN2O2S
Molecular Weight434.95 g/mol
Exact Mass434.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1C
InChIInChI=1S/C24H19ClN2O2S/c1-15-5-6-18(12-16(15)2)21-22(30-20-9-7-19(25)8-10-20)24(29)27(23(21)28)14-17-4-3-11-26-13-17/h3-13H,14H2,1-2H3
InChIKeyQSZOURUBAAPSOZ-UHFFFAOYSA-N
XLogP5.42
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)sulfanyl-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110559208
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
3-(4-chlorophenyl)sulfanyl-1-(pyridin-3-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552747
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023
3-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110548673
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-chloro-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110583682
1-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110549449
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599182
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571960
3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110548693
3-(4-chlorophenyl)-4-[2-hydroxyethyl(methyl)amino]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110569436

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110548696) is 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Sc3ccc(Cl)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1C.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is QSZOURUBAAPSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O2S/c1-15-5-6-18(12-16(15)2)21-22(30-20-9-7-19(25)8-10-20)24(29)27(23(21)28)14-17-4-3-11-26-13-17/h3-13H,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 434.95 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).