1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H15ClFNO4S — CID 108667372

IUPAC1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H15ClFNO4S/c1-29-16-6-3-2-5-13(16)19-18(20(26)17-7-4-10-30-17)21(27)22(28)25(19)12-8-9-15(24)14(23)11-12/h2-11,19,27H,1H3
InChIKeyLTNDZEDKLFRONJ-UHFFFAOYSA-N
MW443.88 g/mol
LogP5.33
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108667372) has the molecular formula C22H15ClFNO4S and a molecular weight of 443.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108667372
Molecular FormulaC22H15ClFNO4S
Molecular Weight443.88 g/mol
Exact Mass443.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccccc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H15ClFNO4S/c1-29-16-6-3-2-5-13(16)19-18(20(26)17-7-4-10-30-17)21(27)22(28)25(19)12-8-9-15(24)14(23)11-12/h2-11,19,27H,1H3
InChIKeyLTNDZEDKLFRONJ-UHFFFAOYSA-N
XLogP5.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
4-hydroxy-1-(2-hydroxyphenyl)-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108579014
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360227
1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3709533
1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108667941
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-4-methylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108667959
2-[4-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]phenyl]acetic acid
CID 45438805
(2R)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 780391
1-(4-chlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108605032
1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622633
4-hydroxy-2-(2-methylphenyl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685252

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108667372) is 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccccc1C1C(C(=O)c2cccs2)=C(O)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is LTNDZEDKLFRONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO4S/c1-29-16-6-3-2-5-13(16)19-18(20(26)17-7-4-10-30-17)21(27)22(28)25(19)12-8-9-15(24)14(23)11-12/h2-11,19,27H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 443.88 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108667372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).