4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid

C25H18F3N3O3S — CID 121428042

IUPAC4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14/h1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34)/b8-2+
InChIKeyJQYOGWXTABQPDA-KRXBUXKQSA-N
MW497.50 g/mol
LogP5.59
Rot. Bonds6

About 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid

4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid (PubChem CID 121428042) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid
PubChem CID121428042
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid
SMILESNc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3s2)cn1
InChIInChI=1S/C25H18F3N3O3S/c26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14/h1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34)/b8-2+
InChIKeyJQYOGWXTABQPDA-KRXBUXKQSA-N
XLogP5.59
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid?
The IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid (CID 121428042) is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid is Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3s2)cn1.
What is the InChIKey of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid?
The InChIKey is JQYOGWXTABQPDA-KRXBUXKQSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14/h1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34)/b8-2+.
What are the key properties of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid?
4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid has a molecular weight of 497.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoic acid is sourced from PubChem (CID 121428042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).