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

C23H16O5S2 — CID 129205506

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

(E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (PubChem CID 129205506) has the molecular formula C23H16O5S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• PubChem CID: 129205506
• Molecular Formula: C23H16O5S2
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.04
• IUPAC Name: (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
• SMILES: Cc1ccsc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
• InChI: InChI=1S/C23H16O5S2/c1-13-10-11-29-22(13)20(27)23-21(17-8-5-15(24)12-18(17)30-23)28-16-6-2-14(3-7-16)4-9-19(25)26/h2-12,24H,1H3,(H,25,26)/b9-4+
• InChIKey: RMXYWZXKFFKCGQ-RUDMXATFSA-N
• XLogP: 6.10
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	6.10
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-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid (CID 129205506) is (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is Cc1ccsc1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1.

What is the InChIKey of (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

The InChIKey is RMXYWZXKFFKCGQ-RUDMXATFSA-N. The full InChI is InChI=1S/C23H16O5S2/c1-13-10-11-29-22(13)20(27)23-21(17-8-5-15(24)12-18(17)30-23)28-16-6-2-14(3-7-16)4-9-19(25)26/h2-12,24H,1H3,(H,25,26)/b9-4+.

What are the key properties of (E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid?

(E)-3-[4-[[6-hydroxy-2-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid has a molecular weight of 436.51 g/mol, XLogP of 6.10, 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-(3-methylthiophene-2-carbonyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 129205506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).