(E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol

C26H22F3N3O3S — CID 145107166

About (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol (PubChem CID 145107166) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol.

Molecular Properties

• Compound Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol
• PubChem CID: 145107166
• Molecular Formula: C26H22F3N3O3S
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.13
• IUPAC Name: (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol
• SMILES: CO.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cc4)cc(C(F)(F)F)c3s2)cn1
• InChI: InChI=1S/C25H18F3N3O2S.CH4O/c26-25(27,28)21-11-18(17-5-1-16(14-32)2-6-17)9-19-10-20(34-24(19)21)13-31-23(33)8-4-15-3-7-22(29)30-12-15;1-2/h1-12,14H,13H2,(H2,29,30)(H,31,33);2H,1H3/b8-4+
• InChIKey: BDVJLLLWNZRUHI-ZFXMFRGYSA-N
• XLogP: 5.31
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol?

The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol (CID 145107166) is (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol.

What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol?

The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol is CO.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C=O)cc4)cc(C(F)(F)F)c3s2)cn1.

What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol?

The InChIKey is BDVJLLLWNZRUHI-ZFXMFRGYSA-N. The full InChI is InChI=1S/C25H18F3N3O2S.CH4O/c26-25(27,28)21-11-18(17-5-1-16(14-32)2-6-17)9-19-10-20(34-24(19)21)13-31-23(33)8-4-15-3-7-22(29)30-12-15;1-2/h1-12,14H,13H2,(H2,29,30)(H,31,33);2H,1H3/b8-4+;.

What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol?

(E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol has a molecular weight of 513.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-amino-3-pyridinyl)-N-[[5-(4-formylphenyl)-7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]prop-2-enamide;methanol is sourced from PubChem (CID 145107166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).