(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

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 CID: 90372173
• Molecular Formula: C24H19NO5S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.10
• IUPAC Name: (E)-3-[4-[[6-hydroxy-2-(6-methoxy-2-methyl-3-pyridinyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)c(C)n1
• InChI: 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+
• InChIKey: WAIAALTVFHPALE-LFYBBSHMSA-N
• XLogP: 5.88
• TPSA: 88.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).