N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide

C25H20F3N3OS — CID 70237678

About N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide

N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide (PubChem CID 70237678) has the molecular formula C25H20F3N3OS and a molecular weight of 467.52 g/mol. Its IUPAC name is N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide
• PubChem CID: 70237678
• Molecular Formula: C25H20F3N3OS
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.13
• IUPAC Name: N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide
• SMILES: C=C(N)CNC(=O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1
• InChI: InChI=1S/C25H20F3N3OS/c1-15(29)13-31-24(32)18-8-9-22(30-14-18)21-7-3-5-17-12-20(33-23(17)21)11-16-4-2-6-19(10-16)25(26,27)28/h2-10,12,14H,1,11,13,29H2,(H,31,32)
• InChIKey: WXSJHUUWALGDFB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 68.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide?

The IUPAC name of N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide (CID 70237678) is N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide is C=C(N)CNC(=O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)nc1.

What is the InChIKey of N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide?

The InChIKey is WXSJHUUWALGDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3OS/c1-15(29)13-31-24(32)18-8-9-22(30-14-18)21-7-3-5-17-12-20(33-23(17)21)11-16-4-2-6-19(10-16)25(26,27)28/h2-10,12,14H,1,11,13,29H2,(H,31,32).

What are the key properties of N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide?

N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70237678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).