1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C20H18Cl2N2O2S — CID 110555576

IUPAC1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)C1
InChIInChI=1S/C20H18Cl2N2O2S/c1-12-5-3-9-23(11-12)18-16(15-8-4-10-27-15)19(25)24(20(18)26)14-7-2-6-13(21)17(14)22/h2,4,6-8,10,12H,3,5,9,11H2,1H3
InChIKeySCVAFKXUTMVZEZ-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.07
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110555576) has the molecular formula C20H18Cl2N2O2S and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110555576
Molecular FormulaC20H18Cl2N2O2S
Molecular Weight421.35 g/mol
Exact Mass420.05
IUPAC Name1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCCN(C2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)C1
InChIInChI=1S/C20H18Cl2N2O2S/c1-12-5-3-9-23(11-12)18-16(15-8-4-10-27-15)19(25)24(20(18)26)14-7-2-6-13(21)17(14)22/h2,4,6-8,10,12H,3,5,9,11H2,1H3
InChIKeySCVAFKXUTMVZEZ-UHFFFAOYSA-N
XLogP5.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.07
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

1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554038
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
3-(3,5-dimethylpiperidin-1-yl)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555320
1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550929
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
1-(2,3-dichlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574837
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562155
3-(2,6-dimethylmorpholin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552227
1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554569
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110555576) is 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is CC1CCCN(C2=C(c3cccs3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)C1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is SCVAFKXUTMVZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2S/c1-12-5-3-9-23(11-12)18-16(15-8-4-10-27-15)19(25)24(20(18)26)14-7-2-6-13(21)17(14)22/h2,4,6-8,10,12H,3,5,9,11H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 421.35 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110555576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).