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

C28H27NO3S — CID 110557455

IUPAC3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-3-4-8-20-11-15-23(16-12-20)29-27(30)25(22-13-17-24(32-2)18-14-22)26(28(29)31)33-19-21-9-6-5-7-10-21/h5-7,9-18H,3-4,8,19H2,1-2H3
InChIKeyAPXIWLOPZJXIMC-UHFFFAOYSA-N
MW457.60 g/mol
LogP6.26
Rot. Bonds9

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

3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110557455) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110557455
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C28H27NO3S/c1-3-4-8-20-11-15-23(16-12-20)29-27(30)25(22-13-17-24(32-2)18-14-22)26(28(29)31)33-19-21-9-6-5-7-10-21/h5-7,9-18H,3-4,8,19H2,1-2H3
InChIKeyAPXIWLOPZJXIMC-UHFFFAOYSA-N
XLogP6.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 56.26
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

1-(4-butylphenyl)-3-(4-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110557451
1-(4-butylphenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557456
3-benzylsulfanyl-1-(4-fluorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577302
3-benzylsulfanyl-4-(4-chlorophenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110570683
4-[3-benzylsulfanyl-4-(4-ethoxyphenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548005
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
1-(4-butylphenyl)-3-(4-chlorophenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110570703
3-benzylsulfanyl-1-(3,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577275
3-benzylsulfanyl-1-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573679
3-benzylsulfanyl-1-(3-chloro-4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573475
1-(4-butylphenyl)-3-(furan-2-ylmethylsulfanyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567016
3-benzylsulfanyl-1-(4-tert-butylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545302

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110557455) is 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(SCc3ccccc3)=C(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is APXIWLOPZJXIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-3-4-8-20-11-15-23(16-12-20)29-27(30)25(22-13-17-24(32-2)18-14-22)26(28(29)31)33-19-21-9-6-5-7-10-21/h5-7,9-18H,3-4,8,19H2,1-2H3.
What are the key properties of 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 457.60 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-(4-butylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110557455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).