3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C25H20ClNO3S — CID 110567547

IUPAC3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C25H20ClNO3S/c1-16-14-18(26)12-13-20(16)27-24(28)22(19-10-6-7-11-21(19)30-2)23(25(27)29)31-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyNRYTXAWKYXLSMD-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.87
Rot. Bonds6

About 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione

3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110567547) has the molecular formula C25H20ClNO3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110567547
Molecular FormulaC25H20ClNO3S
Molecular Weight449.96 g/mol
Exact Mass449.09
IUPAC Name3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(SCc2ccccc2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C25H20ClNO3S/c1-16-14-18(26)12-13-20(16)27-24(28)22(19-10-6-7-11-21(19)30-2)23(25(27)29)31-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyNRYTXAWKYXLSMD-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
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-benzylsulfanyl-1-(5-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566858
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567546
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110580251
3-benzylsulfanyl-1-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566918
3-benzylsulfanyl-4-(2,4-dichlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110568943
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110565944
1-(2,4-difluorophenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567796
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110571336
3-benzylsulfanyl-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110566312
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567492
1-(4-chloro-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567540
1-(2,5-dichlorophenyl)-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110567837

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110567547) is 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is COc1ccccc1C1=C(SCc2ccccc2)C(=O)N(c2ccc(Cl)cc2C)C1=O.
What is the InChIKey of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is NRYTXAWKYXLSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3S/c1-16-14-18(26)12-13-20(16)27-24(28)22(19-10-6-7-11-21(19)30-2)23(25(27)29)31-15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 449.96 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-chloro-2-methylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110567547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).