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

C23H14ClNO5S — CID 108588137

IUPAC3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(Cl)ccc2O)C1c1cccs1)c1cc2ccccc2o1
InChIInChI=1S/C23H14ClNO5S/c24-13-7-8-15(26)14(11-13)25-20(18-6-3-9-31-18)19(22(28)23(25)29)21(27)17-10-12-4-1-2-5-16(12)30-17/h1-11,20,26,28H
InChIKeyBGSJOGLUKPERIZ-UHFFFAOYSA-N
MW451.89 g/mol
LogP5.64
Rot. Bonds4

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

3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108588137) has the molecular formula C23H14ClNO5S and a molecular weight of 451.89 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108588137
Molecular FormulaC23H14ClNO5S
Molecular Weight451.89 g/mol
Exact Mass451.03
IUPAC Name3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(c2cc(Cl)ccc2O)C1c1cccs1)c1cc2ccccc2o1
InChIInChI=1S/C23H14ClNO5S/c24-13-7-8-15(26)14(11-13)25-20(18-6-3-9-31-18)19(22(28)23(25)29)21(27)17-10-12-4-1-2-5-16(12)30-17/h1-11,20,26,28H
InChIKeyBGSJOGLUKPERIZ-UHFFFAOYSA-N
XLogP5.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.89
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587441
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3318083
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 108592004
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624378
(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
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-hydroxy-5-methylphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584704
(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)-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
propan-2-yl 2-[4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]phenyl]acetate
CID 108721969

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108588137) is 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(c2cc(Cl)ccc2O)C1c1cccs1)c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is BGSJOGLUKPERIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO5S/c24-13-7-8-15(26)14(11-13)25-20(18-6-3-9-31-18)19(22(28)23(25)29)21(27)17-10-12-4-1-2-5-16(12)30-17/h1-11,20,26,28H.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 451.89 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108588137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).