(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one

C25H23NO4S — CID 58995439

About (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one

(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one (PubChem CID 58995439) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
• PubChem CID: 58995439
• Molecular Formula: C25H23NO4S
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.13
• IUPAC Name: (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
• SMILES: CO/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(C)=O
• InChI: InChI=1S/C25H23NO4S/c1-16(27)23(28-3)15-19-9-10-22(20-12-14-31-24(19)20)29-13-11-21-17(2)30-25(26-21)18-7-5-4-6-8-18/h4-10,12,14-15H,11,13H2,1-3H3/b23-15-
• InChIKey: GVLWDGIPIYAWOD-HAHDFKILSA-N
• XLogP: 6.06
• TPSA: 61.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
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)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one?

The IUPAC name of (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one (CID 58995439) is (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one.

What is the SMILES notation for (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one?

The canonical SMILES for (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one is CO/C(=C\c1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(C)=O.

What is the InChIKey of (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one?

The InChIKey is GVLWDGIPIYAWOD-HAHDFKILSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-16(27)23(28-3)15-19-9-10-22(20-12-14-31-24(19)20)29-13-11-21-17(2)30-25(26-21)18-7-5-4-6-8-18/h4-10,12,14-15H,11,13H2,1-3H3/b23-15-.

What are the key properties of (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one?

(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one has a molecular weight of 433.53 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one is sourced from PubChem (CID 58995439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).