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

C26H24N2O3S — CID 110575033

IUPAC3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3S/c1-18(2)31-22-12-10-21(11-13-22)23-24(32-17-19-7-4-3-5-8-19)26(30)28(25(23)29)16-20-9-6-14-27-15-20/h3-15,18H,16-17H2,1-2H3
InChIKeyITWYTQXTGIJLHB-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.08
Rot. Bonds8

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

3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110575033) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110575033
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C26H24N2O3S/c1-18(2)31-22-12-10-21(11-13-22)23-24(32-17-19-7-4-3-5-8-19)26(30)28(25(23)29)16-20-9-6-14-27-15-20/h3-15,18H,16-17H2,1-2H3
InChIKeyITWYTQXTGIJLHB-UHFFFAOYSA-N
XLogP5.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.08
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-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110556156
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110556124
3-benzylsulfanyl-1-(3-ethoxypropyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575648
3-[2-hydroxyethyl(methyl)amino]-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575021
3-benzylsulfanyl-4-(4-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110572267
3-benzylsulfanyl-1-(3-fluorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575746
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
3-(4-fluorophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110543556
3-benzylsulfanyl-4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546925
3-hydroxy-4-[4-(2-methylpropoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110584719
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054
3-phenylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110575001

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110575033) is 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(SCc3ccccc3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is ITWYTQXTGIJLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-18(2)31-22-12-10-21(11-13-22)23-24(32-17-19-7-4-3-5-8-19)26(30)28(25(23)29)16-20-9-6-14-27-15-20/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 444.56 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).