ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C22H18N4O4S3 — CID 2139596

About ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2139596) has the molecular formula C22H18N4O4S3 and a molecular weight of 498.61 g/mol. Its IUPAC name is ethyl 4-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 2139596
• Molecular Formula: C22H18N4O4S3
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.05
• IUPAC Name: ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc2sc3ccccc3n12
• InChI: InChI=1S/C22H18N4O4S3/c1-3-29-20(28)18-13(15-9-8-12(2)30-15)10-31-19(18)23-17(27)11-32-21-24-25-22-26(21)14-6-4-5-7-16(14)33-22/h4-10H,3,11H2,1-2H3,(H,23,27)
• InChIKey: NEUBACOXFINYTC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2139596) is ethyl 4-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-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-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc2sc3ccccc3n12.

What is the InChIKey of ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

The InChIKey is NEUBACOXFINYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S3/c1-3-29-20(28)18-13(15-9-8-12(2)30-15)10-31-19(18)23-17(27)11-32-21-24-25-22-26(21)14-6-4-5-7-16(14)33-22/h4-10H,3,11H2,1-2H3,(H,23,27).

What are the key properties of ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?

ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(5-methylfuran-2-yl)-2-[[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2139596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).