6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C17H11BrF3N3OS — CID 176994775

About 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 176994775) has the molecular formula C17H11BrF3N3OS and a molecular weight of 442.26 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 176994775
• Molecular Formula: C17H11BrF3N3OS
• Molecular Weight: 442.26 g/mol
• Exact Mass: 440.98
• IUPAC Name: 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: C=CNc1c(C(N)=O)sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C17H11BrF3N3OS/c1-2-23-13-12-10(17(19,20)21)7-11(8-3-5-9(18)6-4-8)24-16(12)26-14(13)15(22)25/h2-7,23H,1H2,(H2,22,25)
• InChIKey: PGAZZDPFSHEGDG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.26
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 176994775) is 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is C=CNc1c(C(N)=O)sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is PGAZZDPFSHEGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3OS/c1-2-23-13-12-10(17(19,20)21)7-11(8-3-5-9(18)6-4-8)24-16(12)26-14(13)15(22)25/h2-7,23H,1H2,(H2,22,25).

What are the key properties of 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 442.26 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-bromophenyl)-3-(ethenylamino)-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 176994775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).