2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid

C27H22F3N3O7S — CID 129072099

About 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid

2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid (PubChem CID 129072099) has the molecular formula C27H22F3N3O7S and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid
• PubChem CID: 129072099
• Molecular Formula: C27H22F3N3O7S
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.11
• IUPAC Name: 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid
• SMILES: O=C(CC(CCn1nnc2ccc(C(F)(F)F)cc2c1=O)(C(=O)O)C(=O)O)c1cc2ccc(OCC3CC3)cc2s1
• InChI: InChI=1S/C27H22F3N3O7S/c28-27(29,30)16-4-6-19-18(10-16)23(35)33(32-31-19)8-7-26(24(36)37,25(38)39)12-20(34)22-9-15-3-5-17(11-21(15)41-22)40-13-14-1-2-14/h3-6,9-11,14H,1-2,7-8,12-13H2,(H,36,37)(H,38,39)
• InChIKey: OYIUAIKQQFQXNK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 148.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid?

The IUPAC name of 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid (CID 129072099) is 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid.

What is the SMILES notation for 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid?

The canonical SMILES for 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid is O=C(CC(CCn1nnc2ccc(C(F)(F)F)cc2c1=O)(C(=O)O)C(=O)O)c1cc2ccc(OCC3CC3)cc2s1.

What is the InChIKey of 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid?

The InChIKey is OYIUAIKQQFQXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O7S/c28-27(29,30)16-4-6-19-18(10-16)23(35)33(32-31-19)8-7-26(24(36)37,25(38)39)12-20(34)22-9-15-3-5-17(11-21(15)41-22)40-13-14-1-2-14/h3-6,9-11,14H,1-2,7-8,12-13H2,(H,36,37)(H,38,39).

What are the key properties of 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid?

2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid has a molecular weight of 589.55 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-(cyclopropylmethoxy)-1-benzothiophen-2-yl]-2-oxoethyl]-2-[2-[4-oxo-6-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioic acid is sourced from PubChem (CID 129072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).