4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid

C21H15NO6S — CID 108607381

IUPAC4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccco2)cc1
InChIInChI=1S/C21H15NO6S/c23-18(15-4-2-10-29-15)16-17(14-3-1-9-28-14)22(20(25)19(16)24)11-12-5-7-13(8-6-12)21(26)27/h1-10,17,24H,11H2,(H,26,27)
InChIKeyJAXBRZPIFIMELN-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.82
Rot. Bonds6

About 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid

4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid (PubChem CID 108607381) has the molecular formula C21H15NO6S and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid
PubChem CID108607381
Molecular FormulaC21H15NO6S
Molecular Weight409.42 g/mol
Exact Mass409.06
IUPAC Name4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccco2)cc1
InChIInChI=1S/C21H15NO6S/c23-18(15-4-2-10-29-15)16-17(14-3-1-9-28-14)22(20(25)19(16)24)11-12-5-7-13(8-6-12)21(26)27/h1-10,17,24H,11H2,(H,26,27)
InChIKeyJAXBRZPIFIMELN-UHFFFAOYSA-N
XLogP3.82
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 5081639
1-[3-(dimethylamino)propyl]-2-(furan-2-yl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2910001
3-(furan-2-carbonyl)-2-(furan-2-yl)-4-hydroxy-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108652917
(2R)-2-(furan-2-yl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155966
1-benzyl-2-(furan-2-yl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3386107
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3384698
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4120170
(2S)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1295249
4-hydroxy-2-pyridin-2-yl-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108627437
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
2-(furan-2-yl)-4-hydroxy-1-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108653199

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid (CID 108607381) is 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccco2)cc1.
What is the InChIKey of 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid?
The InChIKey is JAXBRZPIFIMELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6S/c23-18(15-4-2-10-29-15)16-17(14-3-1-9-28-14)22(20(25)19(16)24)11-12-5-7-13(8-6-12)21(26)27/h1-10,17,24H,11H2,(H,26,27).
What are the key properties of 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid?
4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid has a molecular weight of 409.42 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(furan-2-yl)-4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108607381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).