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

C24H18O4S — CID 78322066

IUPAC(E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H18O4S/c1-15-4-2-3-5-19(15)24-23(20-12-9-17(25)14-21(20)29-24)28-18-10-6-16(7-11-18)8-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-8+
InChIKeyBDRLJMABFMPEOH-MDWZMJQESA-N
MW402.47 g/mol
LogP6.47
Rot. Bonds5

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

(E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 78322066) has the molecular formula C24H18O4S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID78322066
Molecular FormulaC24H18O4S
Molecular Weight402.47 g/mol
Exact Mass402.09
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C24H18O4S/c1-15-4-2-3-5-19(15)24-23(20-12-9-17(25)14-21(20)29-24)28-18-10-6-16(7-11-18)8-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-8+
InChIKeyBDRLJMABFMPEOH-MDWZMJQESA-N
XLogP6.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 78322066) is (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is BDRLJMABFMPEOH-MDWZMJQESA-N. The full InChI is InChI=1S/C24H18O4S/c1-15-4-2-3-5-19(15)24-23(20-12-9-17(25)14-21(20)29-24)28-18-10-6-16(7-11-18)8-13-22(26)27/h2-14,25H,1H3,(H,26,27)/b13-8+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 402.47 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(2-methylphenyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 78322066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).