2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid

C33H28N6O4S — CID 139773726

About 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid

2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid (PubChem CID 139773726) has the molecular formula C33H28N6O4S and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
• PubChem CID: 139773726
• Molecular Formula: C33H28N6O4S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid
• SMILES: COc1ccc(Cn2nnc(-c3ccc(C(=O)N(CC(=O)O)c4cccc(C#Cc5nc(C6CCC6)cs5)c4)cc3)n2)cc1
• InChI: InChI=1S/C33H28N6O4S/c1-43-28-15-8-23(9-16-28)19-39-36-32(35-37-39)25-11-13-26(14-12-25)33(42)38(20-31(40)41)27-7-2-4-22(18-27)10-17-30-34-29(21-44-30)24-5-3-6-24/h2,4,7-9,11-16,18,21,24H,3,5-6,19-20H2,1H3,(H,40,41)
• InChIKey: MDQMHPDIJNRJQZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 123.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid?

The IUPAC name of 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid (CID 139773726) is 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid.

What is the SMILES notation for 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid?

The canonical SMILES for 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid is COc1ccc(Cn2nnc(-c3ccc(C(=O)N(CC(=O)O)c4cccc(C#Cc5nc(C6CCC6)cs5)c4)cc3)n2)cc1.

What is the InChIKey of 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid?

The InChIKey is MDQMHPDIJNRJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O4S/c1-43-28-15-8-23(9-16-28)19-39-36-32(35-37-39)25-11-13-26(14-12-25)33(42)38(20-31(40)41)27-7-2-4-22(18-27)10-17-30-34-29(21-44-30)24-5-3-6-24/h2,4,7-9,11-16,18,21,24H,3,5-6,19-20H2,1H3,(H,40,41).

What are the key properties of 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid?

2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid has a molecular weight of 604.69 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzoyl]anilino]acetic acid is sourced from PubChem (CID 139773726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).