3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C22H23NO3S — CID 110547728

IUPAC3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-5-26-18-11-9-16(10-12-18)19-20(27-14(2)3)22(25)23(21(19)24)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3
InChIKeyXAJINKOEQPRSAY-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.82
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110547728) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110547728
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C22H23NO3S/c1-5-26-18-11-9-16(10-12-18)19-20(27-14(2)3)22(25)23(21(19)24)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3
InChIKeyXAJINKOEQPRSAY-UHFFFAOYSA-N
XLogP4.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.82
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-(4-chlorophenyl)sulfanyl-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110547726
1-(3,5-dimethylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577273
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003
3-ethylsulfanyl-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576058
1-(3-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571660
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
3-anilino-4-(4-ethoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588333
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110579952
3-(4-ethoxyphenyl)-1-propan-2-yl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110547230
1-(4-ethoxyphenyl)-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573739
3-(4-ethoxyphenyl)-4-(3-methoxyanilino)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110588314
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110547728) is 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is CCOc1ccc(C2=C(SC(C)C)C(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is XAJINKOEQPRSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-5-26-18-11-9-16(10-12-18)19-20(27-14(2)3)22(25)23(21(19)24)17-8-6-7-15(4)13-17/h6-14H,5H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 381.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(3-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110547728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).