1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C50H31F10N9O4S3 — CID 167540104

About 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 167540104) has the molecular formula C50H31F10N9O4S3 and a molecular weight of 1108.04 g/mol. Its IUPAC name is 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 167540104
• Molecular Formula: C50H31F10N9O4S3
• Molecular Weight: 1108.04 g/mol
• Exact Mass: 1107.15
• IUPAC Name: 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• SMILES: CC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C20H11F4N3OS.C15H10F3N3O2S.C15H10F3N3OS/c21-12-5-3-10(4-6-12)17(28)18-16(25)15-13(20(22,23)24)8-14(27-19(15)29-18)11-2-1-7-26-9-11;1-23-14(22)12-11(19)10-8(15(16,17)18)5-9(21-13(10)24-12)7-3-2-4-20-6-7;1-7(22)13-12(19)11-9(15(16,17)18)5-10(21-14(11)23-13)8-3-2-4-20-6-8/h1-9H,25H2;2-6H,19H2,1H3;2-6H,19H2,1H3
• InChIKey: BBKXVFBZORRBCT-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 215.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.04
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 167540104) is 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is CC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12.

What is the InChIKey of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is BBKXVFBZORRBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3OS.C15H10F3N3O2S.C15H10F3N3OS/c21-12-5-3-10(4-6-12)17(28)18-16(25)15-13(20(22,23)24)8-14(27-19(15)29-18)11-2-1-7-26-9-11;1-23-14(22)12-11(19)10-8(15(16,17)18)5-9(21-13(10)24-12)7-3-2-4-20-6-7;1-7(22)13-12(19)11-9(15(16,17)18)5-10(21-14(11)23-13)8-3-2-4-20-6-8/h1-9H,25H2;2-6H,19H2,1H3;2-6H,19H2,1H3.

What are the key properties of 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 1108.04 g/mol, XLogP of 13.24, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 167540104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).