ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C29H22N4O3S3 — CID 2356484

About ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2356484) has the molecular formula C29H22N4O3S3 and a molecular weight of 570.72 g/mol. Its IUPAC name is ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 2356484
• Molecular Formula: C29H22N4O3S3
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.09
• IUPAC Name: ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12
• InChI: InChI=1S/C29H22N4O3S3/c1-2-36-27(35)25-21(20-14-12-19(13-15-20)18-8-4-3-5-9-18)16-37-26(25)30-24(34)17-38-28-31-32-29-33(28)22-10-6-7-11-23(22)39-29/h3-16H,2,17H2,1H3,(H,30,34)
• InChIKey: UILDQACKNOZCIN-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2356484) is ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CSc1nnc2sc3ccccc3n12.

What is the InChIKey of ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

The InChIKey is UILDQACKNOZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3S3/c1-2-36-27(35)25-21(20-14-12-19(13-15-20)18-8-4-3-5-9-18)16-37-26(25)30-24(34)17-38-28-31-32-29-33(28)22-10-6-7-11-23(22)39-29/h3-16H,2,17H2,1H3,(H,30,34).

What are the key properties of ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 570.72 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-phenylphenyl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2356484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).