3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide

C28H20F3N3O2S — CID 4086089

About 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 4086089) has the molecular formula C28H20F3N3O2S and a molecular weight of 519.55 g/mol. Its IUPAC name is 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 4086089
• Molecular Formula: C28H20F3N3O2S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.12
• IUPAC Name: 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
• SMILES: COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1
• InChI: InChI=1S/C28H20F3N3O2S/c1-36-20-13-9-17(10-14-20)22-15-21(16-7-11-18(12-8-16)28(29,30)31)23-24(32)25(37-27(23)34-22)26(35)33-19-5-3-2-4-6-19/h2-15H,32H2,1H3,(H,33,35)
• InChIKey: RGHKTYOAVSIWPL-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide (CID 4086089) is 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide is COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)c3c(N)c(C(=O)Nc4ccccc4)sc3n2)cc1.

What is the InChIKey of 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is RGHKTYOAVSIWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O2S/c1-36-20-13-9-17(10-14-20)22-15-21(16-7-11-18(12-8-16)28(29,30)31)23-24(32)25(37-27(23)34-22)26(35)33-19-5-3-2-4-6-19/h2-15H,32H2,1H3,(H,33,35).

What are the key properties of 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide?

3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 4086089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).