6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid

C24H17F3N4O3S — CID 121428146

About 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid

6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid (PubChem CID 121428146) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 121428146
• Molecular Formula: C24H17F3N4O3S
• Molecular Weight: 498.49 g/mol
• Exact Mass: 498.10
• IUPAC Name: 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid
• SMILES: Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1
• InChI: InChI=1S/C24H17F3N4O3S/c25-24(26,27)18-9-15(19-4-3-14(11-29-19)23(33)34)7-16-8-17(35-22(16)18)12-31-21(32)6-2-13-1-5-20(28)30-10-13/h1-11H,12H2,(H2,28,30)(H,31,32)(H,33,34)/b6-2+
• InChIKey: LSAVMEYFNWGBNU-QHHAFSJGSA-N
• XLogP: 4.99
• TPSA: 118.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid (CID 121428146) is 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cn4)cc(C(F)(F)F)c3s2)cn1.

What is the InChIKey of 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid?

The InChIKey is LSAVMEYFNWGBNU-QHHAFSJGSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c25-24(26,27)18-9-15(19-4-3-14(11-29-19)23(33)34)7-16-8-17(35-22(16)18)12-31-21(32)6-2-13-1-5-20(28)30-10-13/h1-11H,12H2,(H2,28,30)(H,31,32)(H,33,34)/b6-2+.

What are the key properties of 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid?

6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid has a molecular weight of 498.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 121428146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).