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

C21H21ClN2O3S — CID 110554038

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-13-5-3-9-23(12-13)19-18(17-6-4-10-28-17)20(25)24(21(19)26)14-7-8-16(27-2)15(22)11-14/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3
InChIKeyMIJOUDDLBZUASV-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.43
Rot. Bonds4

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

1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554038) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554038
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)cc1Cl
InChIInChI=1S/C21H21ClN2O3S/c1-13-5-3-9-23(12-13)19-18(17-6-4-10-28-17)20(25)24(21(19)26)14-7-8-16(27-2)15(22)11-14/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3
InChIKeyMIJOUDDLBZUASV-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560573
1-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555388
1-(3,4-dichlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567081
1-(2,3-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555576
1-(3-chloro-4-methylphenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567499
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554500
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(3-chloro-4-methoxyphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560574
1-(4-chlorophenyl)-3-(2-methoxyphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110567152
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564777
1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554569

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554038) is 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3cccs3)=C(N3CCCC(C)C3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is MIJOUDDLBZUASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-13-5-3-9-23(12-13)19-18(17-6-4-10-28-17)20(25)24(21(19)26)14-7-8-16(27-2)15(22)11-14/h4,6-8,10-11,13H,3,5,9,12H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 416.93 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).