1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione

C16H12ClNO3S — CID 110582751

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(O)=C(c2cccs2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-5-3-10(4-6-11)7-8-18-15(20)13(14(19)16(18)21)12-2-1-9-22-12/h1-6,9,19H,7-8H2
InChIKeyLWEDNRHOFOEGTM-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione

1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110582751) has the molecular formula C16H12ClNO3S and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110582751
Molecular FormulaC16H12ClNO3S
Molecular Weight333.80 g/mol
Exact Mass333.02
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(O)=C(c2cccs2)C(=O)N1CCc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO3S/c17-11-5-3-10(4-6-11)7-8-18-15(20)13(14(19)16(18)21)12-2-1-9-22-12/h1-6,9,19H,7-8H2
InChIKeyLWEDNRHOFOEGTM-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[2-(4-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590449
1-[2-(4-chlorophenyl)ethyl]-3-[4-(dimethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590447
1-[2-(4-chlorophenyl)ethyl]-3-(2-ethoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590452
3-(5-chloro-2-methylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590502
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552332
3-[2-hydroxyethyl(methyl)amino]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552383
3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
3-(N-ethylanilino)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552386
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590575
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione (CID 110582751) is 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(O)=C(c2cccs2)C(=O)N1CCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is LWEDNRHOFOEGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3S/c17-11-5-3-10(4-6-11)7-8-18-15(20)13(14(19)16(18)21)12-2-1-9-22-12/h1-6,9,19H,7-8H2.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 333.80 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110582751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).