3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C24H16ClNO4S — CID 108587441

IUPAC3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1
InChIInChI=1S/C24H16ClNO4S/c1-13-15(25)7-4-8-16(13)26-21(19-10-5-11-31-19)20(23(28)24(26)29)22(27)18-12-14-6-2-3-9-17(14)30-18/h2-12,21,28H,1H3
InChIKeyUTSQFAOZMGWVDP-UHFFFAOYSA-N
MW449.92 g/mol
LogP6.24
Rot. Bonds4

About 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108587441) has the molecular formula C24H16ClNO4S and a molecular weight of 449.92 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108587441
Molecular FormulaC24H16ClNO4S
Molecular Weight449.92 g/mol
Exact Mass449.05
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1
InChIInChI=1S/C24H16ClNO4S/c1-13-15(25)7-4-8-16(13)26-21(19-10-5-11-31-19)20(23(28)24(26)29)22(27)18-12-14-6-2-3-9-17(14)30-18/h2-12,21,28H,1H3
InChIKeyUTSQFAOZMGWVDP-UHFFFAOYSA-N
XLogP6.24
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588137
(2S)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033639
(2R)-3-(1-benzofuran-2-carbonyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 1033652
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291
2-(4-tert-butylphenyl)-3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108718145
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624378
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3318083
3-(1-benzofuran-2-carbonyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3330985
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3487292
1-(3-chloro-2-methylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589572
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 108647359
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108587441) is 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1c(Cl)cccc1N1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccs1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is UTSQFAOZMGWVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClNO4S/c1-13-15(25)7-4-8-16(13)26-21(19-10-5-11-31-19)20(23(28)24(26)29)22(27)18-12-14-6-2-3-9-17(14)30-18/h2-12,21,28H,1H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 449.92 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108587441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).