ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

C17H17F3N6O3S2 — CID 38908845

About ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 38908845) has the molecular formula C17H17F3N6O3S2 and a molecular weight of 474.49 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 38908845
• Molecular Formula: C17H17F3N6O3S2
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.08
• IUPAC Name: ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate
• SMILES: CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nnc(C(F)(F)F)n1N
• InChI: InChI=1S/C17H17F3N6O3S2/c1-4-29-14(28)12-11(10-7(2)5-8(3)22-13(10)31-12)23-9(27)6-30-16-25-24-15(26(16)21)17(18,19)20/h5H,4,6,21H2,1-3H3,(H,23,27)
• InChIKey: CMJHBQVXFGPBRX-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate (CID 38908845) is ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CSc1nnc(C(F)(F)F)n1N.

What is the InChIKey of ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is CMJHBQVXFGPBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6O3S2/c1-4-29-14(28)12-11(10-7(2)5-8(3)22-13(10)31-12)23-9(27)6-30-16-25-24-15(26(16)21)17(18,19)20/h5H,4,6,21H2,1-3H3,(H,23,27).

What are the key properties of ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate?

ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 38908845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).