3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C22H16F2N2O2S — CID 110555461

IUPAC3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C22H16F2N2O2S/c1-25(13-14-6-3-2-4-7-14)20-19(18-8-5-11-29-18)21(27)26(22(20)28)17-10-9-15(23)12-16(17)24/h2-12H,13H2,1H3
InChIKeyLIMPEDWWIFVAOX-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.44
Rot. Bonds5

About 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555461) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555461
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C22H16F2N2O2S/c1-25(13-14-6-3-2-4-7-14)20-19(18-8-5-11-29-18)21(27)26(22(20)28)17-10-9-15(23)12-16(17)24/h2-12H,13H2,1H3
InChIKeyLIMPEDWWIFVAOX-UHFFFAOYSA-N
XLogP4.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.44
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-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555210
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094
3-[benzyl(methyl)amino]-1-propyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552926
1-(2,4-difluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-phenylpyrrole-2,5-dione
CID 110562093
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[bis(2-methoxyethyl)amino]-1-(2,5-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555499
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110564740
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592412

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555461) is 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LIMPEDWWIFVAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c1-25(13-14-6-3-2-4-7-14)20-19(18-8-5-11-29-18)21(27)26(22(20)28)17-10-9-15(23)12-16(17)24/h2-12H,13H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 410.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).