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

C25H22N2O2S — CID 110548667

IUPAC3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1C
InChIInChI=1S/C25H22N2O2S/c1-17-11-12-20(14-18(17)2)22-23(30-16-19-8-4-3-5-9-19)25(29)27(24(22)28)15-21-10-6-7-13-26-21/h3-14H,15-16H2,1-2H3
InChIKeyGOPMWQYVANVWED-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.91
Rot. Bonds6

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

3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110548667) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110548667
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1C
InChIInChI=1S/C25H22N2O2S/c1-17-11-12-20(14-18(17)2)22-23(30-16-19-8-4-3-5-9-19)25(29)27(24(22)28)15-21-10-6-7-13-26-21/h3-14H,15-16H2,1-2H3
InChIKeyGOPMWQYVANVWED-UHFFFAOYSA-N
XLogP4.91
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.91
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-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
3-benzylsulfanyl-1-[4-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110548332
3-(3,4-dimethylphenyl)-4-(3-methoxyanilino)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110588725
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-benzylsulfanyl-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572890
3-benzylsulfanyl-4-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556156
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110570611
3-benzylsulfanyl-4-(4-methylphenyl)-1-propylpyrrole-2,5-dione
CID 110572421
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
N-[4-[4-(2-hydroxyethylsulfanyl)-2,5-dioxo-1-(pyridin-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562461
3-(3,4-dimethylphenyl)-4-ethylsulfanyl-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110549233

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110548667) is 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is Cc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1C.
What is the InChIKey of 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is GOPMWQYVANVWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17-11-12-20(14-18(17)2)22-23(30-16-19-8-4-3-5-9-19)25(29)27(24(22)28)15-21-10-6-7-13-26-21/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 414.53 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(3,4-dimethylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).