3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C25H22N2O3S — CID 110575001

IUPAC3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-17(2)30-20-13-11-18(12-14-20)22-23(31-21-9-4-3-5-10-21)25(29)27(24(22)28)16-19-8-6-7-15-26-19/h3-15,17H,16H2,1-2H3
InChIKeyXHICFQYWTJOQOY-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.94
Rot. Bonds7

About 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110575001) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110575001
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1
InChIInChI=1S/C25H22N2O3S/c1-17(2)30-20-13-11-18(12-14-20)22-23(31-21-9-4-3-5-10-21)25(29)27(24(22)28)16-19-8-6-7-15-26-19/h3-15,17H,16H2,1-2H3
InChIKeyXHICFQYWTJOQOY-UHFFFAOYSA-N
XLogP4.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.94
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-phenylsulfanyl-4-(4-propoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110576509
3-(4-fluorophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543517
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
3-phenyl-4-phenylsulfanyl-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110561367
1-(3,5-dimethylphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575763
3-(4-ethoxyphenyl)-1-ethyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110546641
1-cycloheptyl-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575379
1-(3-methoxyphenyl)-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574859
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
4-[2,5-dioxo-3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)pyrrol-1-yl]benzonitrile
CID 110576191
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110575001) is 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Sc3ccccc3)C(=O)N(Cc3ccccn3)C2=O)cc1.
What is the InChIKey of 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is XHICFQYWTJOQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17(2)30-20-13-11-18(12-14-20)22-23(31-21-9-4-3-5-10-21)25(29)27(24(22)28)16-19-8-6-7-15-26-19/h3-15,17H,16H2,1-2H3.
What are the key properties of 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 430.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).