2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C34H37N5O7S — CID 20722316

About 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 20722316) has the molecular formula C34H37N5O7S and a molecular weight of 659.77 g/mol. Its IUPAC name is 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
• PubChem CID: 20722316
• Molecular Formula: C34H37N5O7S
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.24
• IUPAC Name: 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
• SMILES: COc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1nc(C)c(CC(=O)O)c1C
• InChI: InChI=1S/C34H37N5O7S/c1-21-15-16-28(22(2)19-21)46-18-10-17-38-33(35-27-12-7-9-14-30(27)47(38,43)44)32(34(42)36-26-11-6-8-13-29(26)45-5)39-24(4)25(20-31(40)41)23(3)37-39/h6-9,11-16,19,32H,10,17-18,20H2,1-5H3,(H,36,42)(H,40,41)
• InChIKey: SPLPYVAONBDRMZ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 152.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?

The IUPAC name of 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 20722316) is 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?

The canonical SMILES for 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is COc1ccccc1NC(=O)C(C1=Nc2ccccc2S(=O)(=O)N1CCCOc1ccc(C)cc1C)n1nc(C)c(CC(=O)O)c1C.

What is the InChIKey of 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?

The InChIKey is SPLPYVAONBDRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O7S/c1-21-15-16-28(22(2)19-21)46-18-10-17-38-33(35-27-12-7-9-14-30(27)47(38,43)44)32(34(42)36-26-11-6-8-13-29(26)45-5)39-24(4)25(20-31(40)41)23(3)37-39/h6-9,11-16,19,32H,10,17-18,20H2,1-5H3,(H,36,42)(H,40,41).

What are the key properties of 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid?

2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 659.77 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(2-methoxyanilino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 20722316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).