3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C21H13ClF2N2O2S — CID 110592412

IUPAC3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C21H13ClF2N2O2S/c1-11-4-5-12(22)9-15(11)25-19-18(17-3-2-8-29-17)20(27)26(21(19)28)16-7-6-13(23)10-14(16)24/h2-10,25H,1H3
InChIKeyOOEUBMHZYIOJPR-UHFFFAOYSA-N
MW430.86 g/mol
LogP5.38
Rot. Bonds4

About 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110592412) has the molecular formula C21H13ClF2N2O2S and a molecular weight of 430.86 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110592412
Molecular FormulaC21H13ClF2N2O2S
Molecular Weight430.86 g/mol
Exact Mass430.04
IUPAC Name3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O
InChIInChI=1S/C21H13ClF2N2O2S/c1-11-4-5-12(22)9-15(11)25-19-18(17-3-2-8-29-17)20(27)26(21(19)28)16-7-6-13(23)10-14(16)24/h2-10,25H,1H3
InChIKeyOOEUBMHZYIOJPR-UHFFFAOYSA-N
XLogP5.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591702
3-(5-chloro-2-methylanilino)-1-(3,4-dimethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592043
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588461
3-(5-chloro-2-methylanilino)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590910
1-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591539
3-(5-chloro-2-methylanilino)-1-(2-chlorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587578
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590502
1-(2,5-dimethoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591613
1-(2,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555456

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110592412) is 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1ccc(Cl)cc1NC1=C(c2cccs2)C(=O)N(c2ccc(F)cc2F)C1=O.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is OOEUBMHZYIOJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O2S/c1-11-4-5-12(22)9-15(11)25-19-18(17-3-2-8-29-17)20(27)26(21(19)28)16-7-6-13(23)10-14(16)24/h2-10,25H,1H3.
What are the key properties of 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 430.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-1-(2,4-difluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110592412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).