tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)

C66H47F18N11O5S6 — CID 163330842

About tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)

tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide) (PubChem CID 163330842) has the molecular formula C66H47F18N11O5S6 and a molecular weight of 1608.54 g/mol. Its IUPAC name is tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide).

Molecular Properties

• Compound Name: tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)
• PubChem CID: 163330842
• Molecular Formula: C66H47F18N11O5S6
• Molecular Weight: 1608.54 g/mol
• Exact Mass: 1607.18
• IUPAC Name: tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)
• SMILES: CN(C)C=O.CN(C)C=O.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
• InChI: InChI=1S/3C20H11F6N3OS2.2C3H7NO/c3*21-19(22,23)9-3-1-4-10(7-9)28-17(30)16-15(27)14-11(20(24,25)26)8-12(29-18(14)32-16)13-5-2-6-31-13;2*1-4(2)3-5/h3*1-8H,27H2,(H,28,30);2*3H,1-2H3
• InChIKey: ABRBNWHYQJUZPV-UHFFFAOYSA-N
• XLogP: 20.10
• TPSA: 244.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1608.54
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)?

The IUPAC name of tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide) (CID 163330842) is tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide).

What is the SMILES notation for tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)?

The canonical SMILES for tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide) is CN(C)C=O.CN(C)C=O.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.Nc1c(C(=O)Nc2cccc(C(F)(F)F)c2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12.

What is the InChIKey of tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)?

The InChIKey is ABRBNWHYQJUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H11F6N3OS2.2C3H7NO/c3*21-19(22,23)9-3-1-4-10(7-9)28-17(30)16-15(27)14-11(20(24,25)26)8-12(29-18(14)32-16)13-5-2-6-31-13;2*1-4(2)3-5/h3*1-8H,27H2,(H,28,30);2*3H,1-2H3.

What are the key properties of tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide)?

tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide) has a molecular weight of 1608.54 g/mol, XLogP of 20.10, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-amino-6-thiophen-2-yl-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide);bis(N,N-dimethylformamide) is sourced from PubChem (CID 163330842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).