1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione

C20H19Cl2N3O3S — CID 110554102

IUPAC1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O3S/c21-13-10-14(22)12-15(11-13)25-19(27)17(16-2-1-9-29-16)18(20(25)28)24-5-3-23(4-6-24)7-8-26/h1-2,9-12,26H,3-8H2
InChIKeyCVPNNNMGRIRSOA-UHFFFAOYSA-N
MW452.36 g/mol
LogP2.95
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione

1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554102) has the molecular formula C20H19Cl2N3O3S and a molecular weight of 452.36 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554102
Molecular FormulaC20H19Cl2N3O3S
Molecular Weight452.36 g/mol
Exact Mass451.05
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O3S/c21-13-10-14(22)12-15(11-13)25-19(27)17(16-2-1-9-29-16)18(20(25)28)24-5-3-23(4-6-24)7-8-26/h1-2,9-12,26H,3-8H2
InChIKeyCVPNNNMGRIRSOA-UHFFFAOYSA-N
XLogP2.95
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554074
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
3-(4-ethylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552228
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
1-(3-ethoxypropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553629
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554569
3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110571088
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554102) is 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is CVPNNNMGRIRSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3S/c21-13-10-14(22)12-15(11-13)25-19(27)17(16-2-1-9-29-16)18(20(25)28)24-5-3-23(4-6-24)7-8-26/h1-2,9-12,26H,3-8H2.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 452.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).