1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C21H20Cl2N2O2S — CID 118474445

IUPAC1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCN(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-4-6-14(7-5-13)18-19(28-11-10-24(2)3)21(27)25(20(18)26)15-8-9-16(22)17(23)12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyQIUSEIVYMKUHPH-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.88
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione

1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 118474445) has the molecular formula C21H20Cl2N2O2S and a molecular weight of 435.38 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID118474445
Molecular FormulaC21H20Cl2N2O2S
Molecular Weight435.38 g/mol
Exact Mass434.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCCN(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C21H20Cl2N2O2S/c1-13-4-6-14(7-5-13)18-19(28-11-10-24(2)3)21(27)25(20(18)26)15-8-9-16(22)17(23)12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyQIUSEIVYMKUHPH-UHFFFAOYSA-N
XLogP4.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.88
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-chloro-1-(3,4-dichlorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584245
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110570938
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579771
3-(2-hydroxyethylsulfanyl)-4-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110573499
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110570769
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110570882
1-(3,4-dichlorophenyl)-3-(2,4-dimethylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110579769
1-(4-chlorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573967
3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571105

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 118474445) is 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCCN(C)C)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is QIUSEIVYMKUHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2S/c1-13-4-6-14(7-5-13)18-19(28-11-10-24(2)3)21(27)25(20(18)26)15-8-9-16(22)17(23)12-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 435.38 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)ethylsulfanyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 118474445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).