1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H19F2NO2S — CID 110550906

IUPAC1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C21H19F2NO2S/c1-11(2)27-19-18(14-6-5-12(3)13(4)9-14)20(25)24(21(19)26)17-10-15(22)7-8-16(17)23/h5-11H,1-4H3
InChIKeyGHHMWKXDTHMYFQ-UHFFFAOYSA-N
MW387.45 g/mol
LogP5.01
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110550906) has the molecular formula C21H19F2NO2S and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110550906
Molecular FormulaC21H19F2NO2S
Molecular Weight387.45 g/mol
Exact Mass387.11
IUPAC Name1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C
InChIInChI=1S/C21H19F2NO2S/c1-11(2)27-19-18(14-6-5-12(3)13(4)9-14)20(25)24(21(19)26)17-10-15(22)7-8-16(17)23/h5-11H,1-4H3
InChIKeyGHHMWKXDTHMYFQ-UHFFFAOYSA-N
XLogP5.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544850
3-benzylsulfanyl-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550908
3-chloro-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582201
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110548330
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110589956
3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
3-(3-chloro-2-methylanilino)-1-(2,5-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110589957
1-(4-chloro-2-methylphenyl)-3-(4-methoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110557982
1-(4-chloro-2-methylphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110576129

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110550906) is 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is Cc1ccc(C2=C(SC(C)C)C(=O)N(c3cc(F)ccc3F)C2=O)cc1C.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is GHHMWKXDTHMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO2S/c1-11(2)27-19-18(14-6-5-12(3)13(4)9-14)20(25)24(21(19)26)17-10-15(22)7-8-16(17)23/h5-11H,1-4H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 387.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(3,4-dimethylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110550906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).