3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

C25H20ClNO3S — CID 110571960

IUPAC3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Sc3ccc(Cl)cc3)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-16-3-7-18(8-4-16)22-23(31-21-13-9-19(26)10-14-21)25(29)27(24(22)28)15-17-5-11-20(30-2)12-6-17/h3-14H,15H2,1-2H3
InChIKeyREIPLBHLYBHSCJ-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.73
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110571960) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110571960
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(CN2C(=O)C(Sc3ccc(Cl)cc3)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C25H20ClNO3S/c1-16-3-7-18(8-4-16)22-23(31-21-13-9-19(26)10-14-21)25(29)27(24(22)28)15-17-5-11-20(30-2)12-6-17/h3-14H,15H2,1-2H3
InChIKeyREIPLBHLYBHSCJ-UHFFFAOYSA-N
XLogP5.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.73
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

1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
3-(4-chlorophenyl)sulfanyl-1-(3,5-dimethylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557101
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-(4-chlorophenyl)sulfanyl-1-(3-methoxypropyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572747
3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
3-(4-chlorophenyl)-4-ethylsulfanyl-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110569221
1-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110572017
1-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110556427
3-(4-chlorophenyl)sulfanyl-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551265
1-[(4-methoxyphenyl)methyl]-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 53254380
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-[2-hydroxyethyl(methyl)amino]-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571952

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110571960) is 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is COc1ccc(CN2C(=O)C(Sc3ccc(Cl)cc3)=C(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is REIPLBHLYBHSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-16-3-7-18(8-4-16)22-23(31-21-13-9-19(26)10-14-21)25(29)27(24(22)28)15-17-5-11-20(30-2)12-6-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110571960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).