ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate

C21H16O5S — CID 127026992

IUPACethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C21H16O5S/c1-2-25-21(24)16-6-4-13(10-17(16)22)19-8-7-18(27-19)12-3-5-15-14(9-12)11-26-20(15)23/h3-10,22H,2,11H2,1H3
InChIKeyVJCZSDIILKHYMS-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.63
Rot. Bonds4

About ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate

ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate (PubChem CID 127026992) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate
PubChem CID127026992
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Nameethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O
InChIInChI=1S/C21H16O5S/c1-2-25-21(24)16-6-4-13(10-17(16)22)19-8-7-18(27-19)12-3-5-15-14(9-12)11-26-20(15)23/h3-10,22H,2,11H2,1H3
InChIKeyVJCZSDIILKHYMS-UHFFFAOYSA-N
XLogP4.63
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate?
The IUPAC name of ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate (CID 127026992) is ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate.
What is the SMILES notation for ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate?
The canonical SMILES for ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)COC4=O)s2)cc1O.
What is the InChIKey of ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate?
The InChIKey is VJCZSDIILKHYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5S/c1-2-25-21(24)16-6-4-13(10-17(16)22)19-8-7-18(27-19)12-3-5-15-14(9-12)11-26-20(15)23/h3-10,22H,2,11H2,1H3.
What are the key properties of ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate?
ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate has a molecular weight of 380.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzoate is sourced from PubChem (CID 127026992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).