2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid

C28H31N3O4S — CID 67185760

About 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid

2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 67185760) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
• PubChem CID: 67185760
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
• SMILES: CCCCCCCCc1noc(-c2ccc(CN(Cc3csc4ccccc34)C(=O)C(=O)O)cc2)n1
• InChI: InChI=1S/C28H31N3O4S/c1-2-3-4-5-6-7-12-25-29-26(35-30-25)21-15-13-20(14-16-21)17-31(27(32)28(33)34)18-22-19-36-24-11-9-8-10-23(22)24/h8-11,13-16,19H,2-7,12,17-18H2,1H3,(H,33,34)
• InChIKey: OYZKGECBPALYOL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid (CID 67185760) is 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCc1noc(-c2ccc(CN(Cc3csc4ccccc34)C(=O)C(=O)O)cc2)n1.

What is the InChIKey of 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?

The InChIKey is OYZKGECBPALYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-2-3-4-5-6-7-12-25-29-26(35-30-25)21-15-13-20(14-16-21)17-31(27(32)28(33)34)18-22-19-36-24-11-9-8-10-23(22)24/h8-11,13-16,19H,2-7,12,17-18H2,1H3,(H,33,34).

What are the key properties of 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid?

2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 505.64 g/mol, XLogP of 6.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 67185760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).