1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

C23H20ClN3O2S — CID 110591405

IUPAC1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H20ClN3O2S/c1-14-17(24)6-4-7-18(14)27-22(28)20(19-8-5-13-30-19)21(23(27)29)25-15-9-11-16(12-10-15)26(2)3/h4-13,25H,1-3H3
InChIKeySIUGBCWUPWZEAI-UHFFFAOYSA-N
MW437.95 g/mol
LogP5.17
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110591405) has the molecular formula C23H20ClN3O2S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110591405
Molecular FormulaC23H20ClN3O2S
Molecular Weight437.95 g/mol
Exact Mass437.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2cccs2)C1=O
InChIInChI=1S/C23H20ClN3O2S/c1-14-17(24)6-4-7-18(14)27-22(28)20(19-8-5-13-30-19)21(23(27)29)25-15-9-11-16(12-10-15)26(2)3/h4-13,25H,1-3H3
InChIKeySIUGBCWUPWZEAI-UHFFFAOYSA-N
XLogP5.17
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.95
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-(4-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591418
1-(5-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591528
1-(2,3-dichlorophenyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592498
1-[4-(dimethylamino)phenyl]-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590435
3-[4-(diethylamino)anilino]-1-(2-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591504
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
1-(5-chloro-2-methylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591540
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydroindol-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553995
3-(3-chloro-2-methylanilino)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110591468
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
3-(3,4-dimethylanilino)-1-(2,5-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110591704
1-(3-chloro-2-methylphenyl)-3-(3,4-dimethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595103

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110591405) is 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is Cc1c(Cl)cccc1N1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2cccs2)C1=O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SIUGBCWUPWZEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2S/c1-14-17(24)6-4-7-18(14)27-22(28)20(19-8-5-13-30-19)21(23(27)29)25-15-9-11-16(12-10-15)26(2)3/h4-13,25H,1-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 437.95 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110591405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).