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

C21H22ClN3O3S — CID 110552484

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-16-5-3-15(4-6-16)14-25-20(27)18(17-2-1-13-29-17)19(21(25)28)24-9-7-23(8-10-24)11-12-26/h1-6,13,26H,7-12,14H2
InChIKeyLJSQUJOXKWEUDS-UHFFFAOYSA-N
MW431.95 g/mol
LogP2.29
Rot. Bonds6

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

1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552484) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552484
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S/c22-16-5-3-15(4-6-16)14-25-20(27)18(17-2-1-13-29-17)19(21(25)28)24-9-7-23(8-10-24)11-12-26/h1-6,13,26H,7-12,14H2
InChIKeyLJSQUJOXKWEUDS-UHFFFAOYSA-N
XLogP2.29
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 52.29
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

1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554102
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408
3-(4-ethylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552543
1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
1-(3-ethoxypropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553629
1-benzyl-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenylpyrrole-2,5-dione
CID 110559270
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-(pyridin-4-ylmethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552768
1-(4-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554576
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554074

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552484) is 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LJSQUJOXKWEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-16-5-3-15(4-6-16)14-25-20(27)18(17-2-1-13-29-17)19(21(25)28)24-9-7-23(8-10-24)11-12-26/h1-6,13,26H,7-12,14H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione?
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 431.95 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).