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

C21H21NO4S — CID 110564892

IUPAC3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-10-11-16(25-3)17(12-14)26-4)20(23)22(21(19)24)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyHQTWMOONDCSWLV-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.13
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110564892) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110564892
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(SC(C)C)C(=O)N(c3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-10-11-16(25-3)17(12-14)26-4)20(23)22(21(19)24)15-8-6-5-7-9-15/h5-13H,1-4H3
InChIKeyHQTWMOONDCSWLV-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.13
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-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(3,4-dimethoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561498
3-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564689
3-benzylsulfanyl-4-(3,4-dimethoxyphenyl)-1-phenylpyrrole-2,5-dione
CID 110564894
3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110564712
1-(5-chloro-2-methoxyphenyl)-3-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110561632
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
3-(3,4-dimethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110563806
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
1-(3,4-dimethoxyphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561495
3-(3,4-dimethoxyphenyl)-4-ethylsulfanyl-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110564667
3-anilino-4-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110597256

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110564892) is 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is COc1ccc(C2=C(SC(C)C)C(=O)N(c3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is HQTWMOONDCSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13(2)27-19-18(14-10-11-16(25-3)17(12-14)26-4)20(23)22(21(19)24)15-8-6-5-7-9-15/h5-13H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 383.47 g/mol, XLogP of 4.13, 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-phenyl-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110564892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).