3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C17H12F3N5OS3 — CID 2254947

About 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 2254947) has the molecular formula C17H12F3N5OS3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 2254947
• Molecular Formula: C17H12F3N5OS3
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.02
• IUPAC Name: 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1
• InChI: InChI=1S/C17H12F3N5OS3/c1-2-10-24-25-16(28-10)23-14(26)13-12(21)11-7(17(18,19)20)6-8(22-15(11)29-13)9-4-3-5-27-9/h3-6H,2,21H2,1H3,(H,23,25,26)
• InChIKey: MQIMDRSZUPFCIN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 93.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 2254947) is 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCc1nnc(NC(=O)c2sc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)s1.

What is the InChIKey of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MQIMDRSZUPFCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS3/c1-2-10-24-25-16(28-10)23-14(26)13-12(21)11-7(17(18,19)20)6-8(22-15(11)29-13)9-4-3-5-27-9/h3-6H,2,21H2,1H3,(H,23,25,26).

What are the key properties of 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 455.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-thiophen-2-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 2254947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).