methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

C27H22O5S — CID 129224095

IUPACmethyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C27H22O5S/c1-3-18-6-4-5-7-21(18)25(30)27-26(22-14-11-19(28)16-23(22)33-27)32-20-12-8-17(9-13-20)10-15-24(29)31-2/h4-16,28H,3H2,1-2H3/b15-10+
InChIKeyBLIYIBHCYJDNDD-XNTDXEJSSA-N
MW458.54 g/mol
LogP6.38
Rot. Bonds7

About methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (PubChem CID 129224095) has the molecular formula C27H22O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
PubChem CID129224095
Molecular FormulaC27H22O5S
Molecular Weight458.54 g/mol
Exact Mass458.12
IUPAC Namemethyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
SMILESCCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)OC)cc1
InChIInChI=1S/C27H22O5S/c1-3-18-6-4-5-7-21(18)25(30)27-26(22-14-11-19(28)16-23(22)33-27)32-20-12-8-17(9-13-20)10-15-24(29)31-2/h4-16,28H,3H2,1-2H3/b15-10+
InChIKeyBLIYIBHCYJDNDD-XNTDXEJSSA-N
XLogP6.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 167440137
[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221097
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
(E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid;methyl (E)-3-[4-[(2-bromo-6-hydroxy-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoate
CID 158614067
methyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 78324256
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
bis([(E)-2-[4-[[6-hydroxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate);[(E)-2-[4-[[6-hydroxy-2-(3-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 160644892
(E)-3-[4-[[6-hydroxy-2-(3-methylimidazole-4-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129221170
[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-(2-methylphenyl)methanone;[3-[4-[2-(ethylamino)ethoxy]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]-phenylmethanone
CID 158334373
6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
CID 129228140
(2,4-dimethylphenyl)-[6-methoxy-3-[4-[(E)-prop-1-enyl]phenoxy]-1-benzothiophen-2-yl]methanone
CID 129221155

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate (CID 129224095) is methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is CCc1ccccc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)OC)cc1.
What is the InChIKey of methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
The InChIKey is BLIYIBHCYJDNDD-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H22O5S/c1-3-18-6-4-5-7-21(18)25(30)27-26(22-14-11-19(28)16-23(22)33-27)32-20-12-8-17(9-13-20)10-15-24(29)31-2/h4-16,28H,3H2,1-2H3/b15-10+.
What are the key properties of methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate has a molecular weight of 458.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate is sourced from PubChem (CID 129224095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).