3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

C15H10INO3S — CID 110582863

IUPAC3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(I)ccc1N1C(=O)C(O)=C(c2cccs2)C1=O
InChIInChI=1S/C15H10INO3S/c1-8-7-9(16)4-5-10(8)17-14(19)12(13(18)15(17)20)11-3-2-6-21-11/h2-7,18H,1H3
InChIKeyMSAOQHIAZLXORO-UHFFFAOYSA-N
MW411.22 g/mol
LogP3.50
Rot. Bonds2

About 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione

3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110582863) has the molecular formula C15H10INO3S and a molecular weight of 411.22 g/mol. Its IUPAC name is 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110582863
Molecular FormulaC15H10INO3S
Molecular Weight411.22 g/mol
Exact Mass410.94
IUPAC Name3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCc1cc(I)ccc1N1C(=O)C(O)=C(c2cccs2)C1=O
InChIInChI=1S/C15H10INO3S/c1-8-7-9(16)4-5-10(8)17-14(19)12(13(18)15(17)20)11-3-2-6-21-11/h2-7,18H,1H3
InChIKeyMSAOQHIAZLXORO-UHFFFAOYSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583116
1-(4-tert-butylphenyl)-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582828
1-(4-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555111
1-(4-chloro-2-methylphenyl)-3-propan-2-ylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555108
1-(2,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555196
1-(2,4-dimethylphenyl)-3-(4-ethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110592247
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555210
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-thiophen-2-ylpyrrole-2,5-dione
CID 110582802
3-(N-ethylanilino)-1-(2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555342
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094
butyl 3-(3-hydroxy-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl)benzoate
CID 110582850
2-(4-iodo-2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6990160

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110582863) is 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is Cc1cc(I)ccc1N1C(=O)C(O)=C(c2cccs2)C1=O.
What is the InChIKey of 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is MSAOQHIAZLXORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO3S/c1-8-7-9(16)4-5-10(8)17-14(19)12(13(18)15(17)20)11-3-2-6-21-11/h2-7,18H,1H3.
What are the key properties of 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione?
3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 411.22 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-iodo-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110582863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).