(Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid

C25H23NO5S — CID 18003480

About (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid

(Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid (PubChem CID 18003480) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid
• PubChem CID: 18003480
• Molecular Formula: C25H23NO5S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.13
• IUPAC Name: (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid
• SMILES: CCO/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O
• InChI: InChI=1S/C25H23NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(23-19(18)12-14-32-23)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,27,28)/b22-15-
• InChIKey: MWLAOGZKYWTMNY-JCMHNJIXSA-N
• XLogP: 5.95
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid?

The IUPAC name of (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid (CID 18003480) is (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid is CCO/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2sccc12)C(=O)O.

What is the InChIKey of (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid?

The InChIKey is MWLAOGZKYWTMNY-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H23NO5S/c1-3-29-22(25(27)28)15-18-9-10-21(23-19(18)12-14-32-23)30-13-11-20-16(2)31-24(26-20)17-7-5-4-6-8-17/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,27,28)/b22-15-.

What are the key properties of (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid?

(Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid has a molecular weight of 449.53 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 18003480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).