1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

C96H68F15N17O4S7 — CID 167532573

About 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate

1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 167532573) has the molecular formula C96H68F15N17O4S7 and a molecular weight of 2033.15 g/mol. Its IUPAC name is 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• PubChem CID: 167532573
• Molecular Formula: C96H68F15N17O4S7
• Molecular Weight: 2033.15 g/mol
• Exact Mass: 2031.34
• IUPAC Name: 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
• SMILES: CC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.Nc1c(C(=O)N2CCCCC2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12.[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2c1N.[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2c1N.[C-]#[N+]c1sc2nc(-c3cccs3)cc(N)c2c1C
• InChI: InChI=1S/C20H18F3N3OS.2C16H10F3N3S.C16H11F3N2OS.C15H10F3N3O2S.C13H9N3S2/c21-20(22,23)13-11-14(12-7-3-1-4-8-12)25-18-15(13)16(24)17(28-18)19(27)26-9-5-2-6-10-26;2*1-8-3-5-9(6-4-8)11-7-10(16(17,18)19)12-13(20)15(21-2)23-14(12)22-11;1-8(22)14-13(20)12-10(16(17,18)19)7-11(21-15(12)23-14)9-5-3-2-4-6-9;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;1-7-11-8(14)6-9(10-4-3-5-17-10)16-13(11)18-12(7)15-2/h1,3-4,7-8,11H,2,5-6,9-10,24H2;2*3-7H,20H2,1H3;2-7H,20H2,1H3;2-6H,19H2,1H3;3-6H,1H3,(H2,14,16)
• InChIKey: AECNOQGWYVUNFU-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 323.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.15
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The IUPAC name of 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate (CID 167532573) is 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;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-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is CC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N.COC(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N.Nc1c(C(=O)N2CCCCC2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12.[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2c1N.[C-]#[N+]c1sc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2c1N.[C-]#[N+]c1sc2nc(-c3cccs3)cc(N)c2c1C.

What is the InChIKey of 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

The InChIKey is AECNOQGWYVUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS.2C16H10F3N3S.C16H11F3N2OS.C15H10F3N3O2S.C13H9N3S2/c21-20(22,23)13-11-14(12-7-3-1-4-8-12)25-18-15(13)16(24)17(28-18)19(27)26-9-5-2-6-10-26;2*1-8-3-5-9(6-4-8)11-7-10(16(17,18)19)12-13(20)15(21-2)23-14(12)22-11;1-8(22)14-13(20)12-10(16(17,18)19)7-11(21-15(12)23-14)9-5-3-2-4-6-9;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;1-7-11-8(14)6-9(10-4-3-5-17-10)16-13(11)18-12(7)15-2/h1,3-4,7-8,11H,2,5-6,9-10,24H2;2*3-7H,20H2,1H3;2-7H,20H2,1H3;2-6H,19H2,1H3;3-6H,1H3,(H2,14,16).

What are the key properties of 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate?

1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 2033.15 g/mol, XLogP of 29.02, 9 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]ethanone;[3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]-piperidin-1-ylmethanone;bis(2-isocyano-6-(4-methylphenyl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine);2-isocyano-3-methyl-6-thiophen-2-ylthieno[2,3-b]pyridin-4-amine;methyl 3-amino-6-pyridin-3-yl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 167532573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).