3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C22H14ClF3N2O2S — CID 110591468

IUPAC3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H14ClF3N2O2S/c1-12-15(23)7-3-8-16(12)27-19-18(17-9-4-10-31-17)20(29)28(21(19)30)14-6-2-5-13(11-14)22(24,25)26/h2-11,27H,1H3
InChIKeyLZNDEKMJWQXHTJ-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.13
Rot. Bonds4

About 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110591468) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110591468
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Name3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C22H14ClF3N2O2S/c1-12-15(23)7-3-8-16(12)27-19-18(17-9-4-10-31-17)20(29)28(21(19)30)14-6-2-5-13(11-14)22(24,25)26/h2-11,27H,1H3
InChIKeyLZNDEKMJWQXHTJ-UHFFFAOYSA-N
XLogP6.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.13
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-(3,5-dimethylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591466
1-(3-chloro-4-methylphenyl)-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110592156
1-(3,4-dichlorophenyl)-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591751
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
1-(3,4-dichlorophenyl)-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591741
3-(3-chloro-2-methylanilino)-1-(2-propan-2-yloxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590935
3-(5-chloro-2-methylanilino)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590368
N-[4-[3-(2,3-dimethylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]phenyl]acetamide
CID 110591952
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
3-(3-chloro-2-methylanilino)-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595876
1-(3-chlorophenyl)-3-(3-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591834
1-(3-chloro-4-methoxyphenyl)-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591459

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110591468) is 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1c(Cl)cccc1NC1=C(c2cccs2)C(=O)N(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is LZNDEKMJWQXHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c1-12-15(23)7-3-8-16(12)27-19-18(17-9-4-10-31-17)20(29)28(21(19)30)14-6-2-5-13(11-14)22(24,25)26/h2-11,27H,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 462.88 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110591468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).