4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

C25H23N3O6S — CID 118585916

About 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid

4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (PubChem CID 118585916) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• PubChem CID: 118585916
• Molecular Formula: C25H23N3O6S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.13
• IUPAC Name: 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
• SMILES: O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2ccc(OCC3CCO3)cc2s1
• InChI: InChI=1S/C25H23N3O6S/c29-21(23-12-15-5-6-17(13-22(15)35-23)34-14-18-8-10-33-18)11-16(25(31)32)7-9-28-24(30)19-3-1-2-4-20(19)26-27-28/h1-6,12-13,16,18H,7-11,14H2,(H,31,32)
• InChIKey: PGSBWFSHEFPQSF-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The IUPAC name of 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid (CID 118585916) is 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid.

What is the SMILES notation for 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The canonical SMILES for 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is O=C(CC(CCn1nnc2ccccc2c1=O)C(=O)O)c1cc2ccc(OCC3CCO3)cc2s1.

What is the InChIKey of 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

The InChIKey is PGSBWFSHEFPQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6S/c29-21(23-12-15-5-6-17(13-22(15)35-23)34-14-18-8-10-33-18)11-16(25(31)32)7-9-28-24(30)19-3-1-2-4-20(19)26-27-28/h1-6,12-13,16,18H,7-11,14H2,(H,31,32).

What are the key properties of 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid?

4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid has a molecular weight of 493.54 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid is sourced from PubChem (CID 118585916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).