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

C22H23NO4S — CID 110564982

IUPAC3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C22H23NO4S/c1-13(2)28-20-19(15-8-11-17(26-4)18(12-15)27-5)21(24)23(22(20)25)16-9-6-14(3)7-10-16/h6-13H,1-5H3
InChIKeySBOLDGNEMOZBPJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.44
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110564982) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110564982
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1OC
InChIInChI=1S/C22H23NO4S/c1-13(2)28-20-19(15-8-11-17(26-4)18(12-15)27-5)21(24)23(22(20)25)16-9-6-14(3)7-10-16/h6-13H,1-5H3
InChIKeySBOLDGNEMOZBPJ-UHFFFAOYSA-N
XLogP4.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.44
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-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564892
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110548330
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
1-(2-methoxy-5-methylphenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577648
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
4-[3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110565064

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110564982) is 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(SC(C)C)C(=O)N(c3ccc(C)cc3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is SBOLDGNEMOZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-13(2)28-20-19(15-8-11-17(26-4)18(12-15)27-5)21(24)23(22(20)25)16-9-6-14(3)7-10-16/h6-13H,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 397.50 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110564982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).