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

C24H19NO5S — CID 90372173

IUPAC(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1
InChIInChI=1S/C24H19NO5S/c1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h3-13,26H,1-2H3,(H,27,28)/b12-5+
InChIKeyWAIAALTVFHPALE-LFYBBSHMSA-N
MW433.49 g/mol
LogP5.88
Rot. Bonds6

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

(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 90372173) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
PubChem CID90372173
Molecular FormulaC24H19NO5S
Molecular Weight433.49 g/mol
Exact Mass433.10
IUPAC Name(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1
InChIInChI=1S/C24H19NO5S/c1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h3-13,26H,1-2H3,(H,27,28)/b12-5+
InChIKeyWAIAALTVFHPALE-LFYBBSHMSA-N
XLogP5.88
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-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-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 90372173) is (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1.
What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
The InChIKey is WAIAALTVFHPALE-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-14-18(10-11-21(25-14)29-2)24-23(19-9-6-16(26)13-20(19)31-24)30-17-7-3-15(4-8-17)5-12-22(27)28/h3-13,26H,1-2H3,(H,27,28)/b12-5+.
What are the key properties of (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 433.49 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90372173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).