3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione

C25H21ClN2O2S — CID 110569136

IUPAC3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-27(2)20-12-14-21(15-13-20)28-24(29)22(18-8-10-19(26)11-9-18)23(25(28)30)31-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3
InChIKeyTWTRWWUKYLYYLN-UHFFFAOYSA-N
MW448.98 g/mol
LogP5.62
Rot. Bonds6

About 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione (PubChem CID 110569136) has the molecular formula C25H21ClN2O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
PubChem CID110569136
Molecular FormulaC25H21ClN2O2S
Molecular Weight448.98 g/mol
Exact Mass448.10
IUPAC Name3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C25H21ClN2O2S/c1-27(2)20-12-14-21(15-13-20)28-24(29)22(18-8-10-19(26)11-9-18)23(25(28)30)31-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3
InChIKeyTWTRWWUKYLYYLN-UHFFFAOYSA-N
XLogP5.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-4-(4-chlorophenyl)-1-[3-(dimethylamino)phenyl]pyrrole-2,5-dione
CID 110571362
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110570418
3-benzylsulfanyl-1-(4-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545229
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
1-[4-(dimethylamino)phenyl]-3-ethylsulfanyl-4-phenylpyrrole-2,5-dione
CID 110558740
3-benzylsulfanyl-1-[3-(dimethylamino)phenyl]-4-phenylpyrrole-2,5-dione
CID 110562010
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2,3-dimethylphenyl)pyrrole-2,5-dione
CID 110570761
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione (CID 110569136) is 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione is CN(C)c1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione?
The InChIKey is TWTRWWUKYLYYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2S/c1-27(2)20-12-14-21(15-13-20)28-24(29)22(18-8-10-19(26)11-9-18)23(25(28)30)31-16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione has a molecular weight of 448.98 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110569136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).