ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate

C25H23ClN2O6S — CID 108691931

IUPACethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)CC1
InChIInChI=1S/C25H23ClN2O6S/c1-2-33-25(32)27-9-7-16(8-10-27)28-21(19-4-3-11-35-19)20(23(30)24(28)31)22(29)18-13-14-12-15(26)5-6-17(14)34-18/h3-6,11-13,16,21,30H,2,7-10H2,1H3
InChIKeyLMMHNVJXMQHDII-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.35
Rot. Bonds5

About ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate

ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 108691931) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID108691931
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Nameethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)CC1
InChIInChI=1S/C25H23ClN2O6S/c1-2-33-25(32)27-9-7-16(8-10-27)28-21(19-4-3-11-35-19)20(23(30)24(28)31)22(29)18-13-14-12-15(26)5-6-17(14)34-18/h3-6,11-13,16,21,30H,2,7-10H2,1H3
InChIKeyLMMHNVJXMQHDII-UHFFFAOYSA-N
XLogP5.35
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(5-chloro-1-benzofuran-2-carbonyl)-1-cyclopentyl-4-hydroxy-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108620483
3-(5-chloro-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108660259
3-(5-chloro-1-benzofuran-2-carbonyl)-1-cyclohexyl-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634619
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
3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588137
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722561
1-(1H-benzimidazol-2-yl)-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588701
ethyl 4-[(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691914
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291
ethyl 4-[(4Z)-4-[hydroxy(pyridin-4-yl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691895
ethyl 4-[(4Z)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108691886
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-pentyl-2H-pyrrol-5-one
CID 108663230

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate (CID 108691931) is ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccs2)CC1.
What is the InChIKey of ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is LMMHNVJXMQHDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O6S/c1-2-33-25(32)27-9-7-16(8-10-27)28-21(19-4-3-11-35-19)20(23(30)24(28)31)22(29)18-13-14-12-15(26)5-6-17(14)34-18/h3-6,11-13,16,21,30H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 514.99 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108691931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).