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

C24H18O5S — CID 78322380

IUPAC(E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C24H18O5S/c1-28-18-10-5-16(6-11-18)24-23(20-12-7-17(25)14-21(20)30-24)29-19-8-2-15(3-9-19)4-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-4+
InChIKeyJAWCHRNRHSJRGG-YIXHJXPBSA-N
MW418.47 g/mol
LogP6.17
Rot. Bonds6

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

(E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78322380) has the molecular formula C24H18O5S and a molecular weight of 418.47 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78322380
Molecular FormulaC24H18O5S
Molecular Weight418.47 g/mol
Exact Mass418.09
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C24H18O5S/c1-28-18-10-5-16(6-11-18)24-23(20-12-7-17(25)14-21(20)30-24)29-19-8-2-15(3-9-19)4-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-4+
InChIKeyJAWCHRNRHSJRGG-YIXHJXPBSA-N
XLogP6.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78322380) is (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is JAWCHRNRHSJRGG-YIXHJXPBSA-N. The full InChI is InChI=1S/C24H18O5S/c1-28-18-10-5-16(6-11-18)24-23(20-12-7-17(25)14-21(20)30-24)29-19-8-2-15(3-9-19)4-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-4+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 418.47 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(4-methoxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78322380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).