[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

C24H16O6S — CID 129221097

IUPAC[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESO=CO/C=C/c1ccc(Oc2c(C(=O)c3ccccc3O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6S/c25-14-29-12-11-15-5-8-17(9-6-15)30-23-19-10-7-16(26)13-21(19)31-24(23)22(28)18-3-1-2-4-20(18)27/h1-14,26-27H/b12-11+
InChIKeyAHDCWTXSOZFKRF-VAWYXSNFSA-N
MW432.45 g/mol
LogP5.48
Rot. Bonds7

About [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate

[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (PubChem CID 129221097) has the molecular formula C24H16O6S and a molecular weight of 432.45 g/mol. Its IUPAC name is [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.

Molecular Properties

Compound Name[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
PubChem CID129221097
Molecular FormulaC24H16O6S
Molecular Weight432.45 g/mol
Exact Mass432.07
IUPAC Name[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
SMILESO=CO/C=C/c1ccc(Oc2c(C(=O)c3ccccc3O)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6S/c25-14-29-12-11-15-5-8-17(9-6-15)30-23-19-10-7-16(26)13-21(19)31-24(23)22(28)18-3-1-2-4-20(18)27/h1-14,26-27H/b12-11+
InChIKeyAHDCWTXSOZFKRF-VAWYXSNFSA-N
XLogP5.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221118
methyl (E)-3-[4-[[2-(2-ethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224095
[(E)-2-[4-[[2-(2,4-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]-2-methylphenyl]ethenyl] formate
CID 129221115
[(E)-2-[4-[[6-methoxy-2-(2,4,6-trimethylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 129221104
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129205523
methyl (E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 129224171
(E)-3-[4-[[6-hydroxy-2-(4-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 159909502
[(E)-2-[4-[[2-(4-chloro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[2-[difluoro-(4-fluoro-2-methylphenyl)methyl]-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[4-[[2-(4-fluoro-2,6-dimethylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate;[(E)-2-[3-fluoro-4-[[2-(4-fluoro-2-methylbenzoyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate
CID 157065863
6-[[6-methoxy-2-(2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]naphthalene-2-carbaldehyde
CID 129228140
methyl (E)-3-[4-[[6-fluoro-2-(2-propan-2-ylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoate
CID 167440137
(E)-3-[4-[[6-hydroxy-2-(3-methylimidazole-4-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 129221170

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The IUPAC name of [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate (CID 129221097) is [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate.
What is the SMILES notation for [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The canonical SMILES for [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is O=CO/C=C/c1ccc(Oc2c(C(=O)c3ccccc3O)sc3cc(O)ccc23)cc1.
What is the InChIKey of [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
The InChIKey is AHDCWTXSOZFKRF-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H16O6S/c25-14-29-12-11-15-5-8-17(9-6-15)30-23-19-10-7-16(26)13-21(19)31-24(23)22(28)18-3-1-2-4-20(18)27/h1-14,26-27H/b12-11+.
What are the key properties of [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate?
[(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate has a molecular weight of 432.45 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[[6-hydroxy-2-(2-hydroxybenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]ethenyl] formate is sourced from PubChem (CID 129221097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).