1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione

C24H17Cl2NO2S — CID 110568071

IUPAC1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Cl2NO2S/c25-18-11-12-19(20(26)13-18)21-22(30-15-17-9-5-2-6-10-17)24(29)27(23(21)28)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyMFPRDBBBPJTJNM-UHFFFAOYSA-N
MW454.38 g/mol
LogP6.21
Rot. Bonds6

About 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione

1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione (PubChem CID 110568071) has the molecular formula C24H17Cl2NO2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
PubChem CID110568071
Molecular FormulaC24H17Cl2NO2S
Molecular Weight454.38 g/mol
Exact Mass453.04
IUPAC Name1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H17Cl2NO2S/c25-18-11-12-19(20(26)13-18)21-22(30-15-17-9-5-2-6-10-17)24(29)27(23(21)28)14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeyMFPRDBBBPJTJNM-UHFFFAOYSA-N
XLogP6.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-methylpyrrole-2,5-dione
CID 110568245
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568301
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
3-(2,4-dichlorophenyl)-4-phenylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110568023
3-(2,4-dichlorophenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110568201
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
1-benzyl-3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568058
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-octylpyrrole-2,5-dione
CID 110568582
3-(2,4-dichlorophenyl)-4-ethylsulfanyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110568298
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110559921

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione (CID 110568071) is 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione is O=C1C(SCc2ccccc2)=C(c2ccc(Cl)cc2Cl)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione?
The InChIKey is MFPRDBBBPJTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO2S/c25-18-11-12-19(20(26)13-18)21-22(30-15-17-9-5-2-6-10-17)24(29)27(23(21)28)14-16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione?
1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione has a molecular weight of 454.38 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-benzylsulfanyl-4-(2,4-dichlorophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110568071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).