(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

C23H16O5S — CID 78322699

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H16O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-13,24-25H,(H,26,27)/b12-3+
InChIKeyPLFWTSTZSDJCFU-KGVSQERTSA-N
MW404.44 g/mol
LogP5.87
Rot. Bonds5

About (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid

(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78322699) has the molecular formula C23H16O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78322699
Molecular FormulaC23H16O5S
Molecular Weight404.44 g/mol
Exact Mass404.07
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C23H16O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-13,24-25H,(H,26,27)/b12-3+
InChIKeyPLFWTSTZSDJCFU-KGVSQERTSA-N
XLogP5.87
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78322699) is (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is PLFWTSTZSDJCFU-KGVSQERTSA-N. The full InChI is InChI=1S/C23H16O5S/c24-16-6-4-15(5-7-16)23-22(19-11-8-17(25)13-20(19)29-23)28-18-9-1-14(2-10-18)3-12-21(26)27/h1-13,24-25H,(H,26,27)/b12-3+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 404.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78322699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).