3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

C24H20N2O3S — CID 110556156

IUPAC3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-20-9-7-19(8-10-20)21-22(30-16-18-5-3-2-4-6-18)24(28)26(23(21)27)15-17-11-13-25-14-12-17/h2-14H,15-16H2,1H3
InChIKeyKPKBMBYECWLFEQ-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.30
Rot. Bonds7

About 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione

3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110556156) has the molecular formula C24H20N2O3S and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110556156
Molecular FormulaC24H20N2O3S
Molecular Weight416.50 g/mol
Exact Mass416.12
IUPAC Name3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C24H20N2O3S/c1-29-20-9-7-19(8-10-20)21-22(30-16-18-5-3-2-4-6-18)24(28)26(23(21)27)15-17-11-13-25-14-12-17/h2-14H,15-16H2,1H3
InChIKeyKPKBMBYECWLFEQ-UHFFFAOYSA-N
XLogP4.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
3-ethylsulfanyl-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110555883
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-benzylsulfanyl-4-(4-chlorophenyl)-1-ethylpyrrole-2,5-dione
CID 110569666
1-[(4-methoxyphenyl)methyl]-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110540970
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557455
3-(2-ethoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110592758
3-benzylsulfanyl-1-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566216
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110556156) is 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is COc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is KPKBMBYECWLFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3S/c1-29-20-9-7-19(8-10-20)21-22(30-16-18-5-3-2-4-6-18)24(28)26(23(21)27)15-17-11-13-25-14-12-17/h2-14H,15-16H2,1H3.
What are the key properties of 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 416.50 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110556156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).