potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione

C21H14FKNO5S2+ — CID 54704205

IUPACpotassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(-c2cc(C3=C(O)C(=O)NC3=O)sc2-c2ccc(F)cc2)cc1.[K+]
InChIInChI=1S/C21H14FNO5S2.K/c1-30(27,28)14-8-4-11(5-9-14)15-10-16(17-18(24)21(26)23-20(17)25)29-19(15)12-2-6-13(22)7-3-12;/h2-10H,1H3,(H2,23,24,25,26);/q;+1
InChIKeyBEUHGQIHTARLRW-UHFFFAOYSA-N
MW482.58 g/mol
LogP0.55
Rot. Bonds4

About potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione

potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione (PubChem CID 54704205) has the molecular formula C21H14FKNO5S2+ and a molecular weight of 482.58 g/mol. Its IUPAC name is potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione.

Molecular Properties

Compound Namepotassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
PubChem CID54704205
Molecular FormulaC21H14FKNO5S2+
Molecular Weight482.58 g/mol
Exact Mass481.99
IUPAC Namepotassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione
SMILESCS(=O)(=O)c1ccc(-c2cc(C3=C(O)C(=O)NC3=O)sc2-c2ccc(F)cc2)cc1.[K+]
InChIInChI=1S/C21H14FNO5S2.K/c1-30(27,28)14-8-4-11(5-9-14)15-10-16(17-18(24)21(26)23-20(17)25)29-19(15)12-2-6-13(22)7-3-12;/h2-10H,1H3,(H2,23,24,25,26);/q;+1
InChIKeyBEUHGQIHTARLRW-UHFFFAOYSA-N
XLogP0.55
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-1,3-thiazol-2-amine
CID 23372674
(3,5-ditert-butyl-4-hydroxyphenyl)-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]methanone
CID 23372656
5-(4-fluorophenyl)-2-methylsulfonyl-4-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54150112
2-ethyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 22911810
2-(4-fluorophenyl)-5-methylsulfonylaniline
CID 175686631
3-(4-fluorophenyl)-5-iodo-2-(4-methylsulfonylphenyl)-1H-pyrrole
CID 11743998
1-[5-(4-chlorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]ethanone
CID 23372680
1-[5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)pyrrol-1-yl]ethanone
CID 10071673
5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
CID 10363199
2-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,3-thiazole
CID 54094069
1-[3,3-difluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-fluorobenzene
CID 23370580
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 10157862

Frequently Asked Questions

What is the IUPAC name of potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The IUPAC name of potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione (CID 54704205) is potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione.
What is the SMILES notation for potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The canonical SMILES for potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione is CS(=O)(=O)c1ccc(-c2cc(C3=C(O)C(=O)NC3=O)sc2-c2ccc(F)cc2)cc1.[K+].
What is the InChIKey of potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
The InChIKey is BEUHGQIHTARLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO5S2.K/c1-30(27,28)14-8-4-11(5-9-14)15-10-16(17-18(24)21(26)23-20(17)25)29-19(15)12-2-6-13(22)7-3-12;/h2-10H,1H3,(H2,23,24,25,26);/q;+1.
What are the key properties of potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione?
potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione has a molecular weight of 482.58 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophen-2-yl]-4-hydroxypyrrole-2,5-dione is sourced from PubChem (CID 54704205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).