ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate

C28H23F3N4O5S2 — CID 162517242

About ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate

ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate (PubChem CID 162517242) has the molecular formula C28H23F3N4O5S2 and a molecular weight of 616.64 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate
• PubChem CID: 162517242
• Molecular Formula: C28H23F3N4O5S2
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.11
• IUPAC Name: ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate
• SMILES: CCOC(=O)[C@@H](N)Cc1ccc(OC(=O)Cc2nn(Cc3nc4cc(C(F)(F)F)ccc4s3)c(=O)c3cscc23)cc1
• InChI: InChI=1S/C28H23F3N4O5S2/c1-2-39-27(38)20(32)9-15-3-6-17(7-4-15)40-25(36)11-21-18-13-41-14-19(18)26(37)35(34-21)12-24-33-22-10-16(28(29,30)31)5-8-23(22)42-24/h3-8,10,13-14,20H,2,9,11-12,32H2,1H3/t20-/m0/s1
• InChIKey: QNIUQFSVLUSBNA-FQEVSTJZSA-N
• XLogP: 4.72
• TPSA: 126.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate?

The IUPAC name of ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate (CID 162517242) is ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate.

What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate?

The canonical SMILES for ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(OC(=O)Cc2nn(Cc3nc4cc(C(F)(F)F)ccc4s3)c(=O)c3cscc23)cc1.

What is the InChIKey of ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate?

The InChIKey is QNIUQFSVLUSBNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H23F3N4O5S2/c1-2-39-27(38)20(32)9-15-3-6-17(7-4-15)40-25(36)11-21-18-13-41-14-19(18)26(37)35(34-21)12-24-33-22-10-16(28(29,30)31)5-8-23(22)42-24/h3-8,10,13-14,20H,2,9,11-12,32H2,1H3/t20-/m0/s1.

What are the key properties of ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate?

ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate has a molecular weight of 616.64 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate is sourced from PubChem (CID 162517242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).