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

C26H20F3N3O3S — CID 121428231

IUPACmethyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1
InChIInChI=1S/C26H20F3N3O3S/c1-35-25(34)17-6-4-16(5-7-17)18-10-19-11-20(36-24(19)21(12-18)26(27,28)29)14-32-23(33)9-3-15-2-8-22(30)31-13-15/h2-13H,14H2,1H3,(H2,30,31)(H,32,33)/b9-3+
InChIKeySQOADWKUAANUSQ-YCRREMRBSA-N
MW511.53 g/mol
LogP5.68
Rot. Bonds6

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

methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate (PubChem CID 121428231) has the molecular formula C26H20F3N3O3S and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate
PubChem CID121428231
Molecular FormulaC26H20F3N3O3S
Molecular Weight511.53 g/mol
Exact Mass511.12
IUPAC Namemethyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1
InChIInChI=1S/C26H20F3N3O3S/c1-35-25(34)17-6-4-16(5-7-17)18-10-19-11-20(36-24(19)21(12-18)26(27,28)29)14-32-23(33)9-3-15-2-8-22(30)31-13-15/h2-13H,14H2,1H3,(H2,30,31)(H,32,33)/b9-3+
InChIKeySQOADWKUAANUSQ-YCRREMRBSA-N
XLogP5.68
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate (CID 121428231) is methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)cc1.
What is the InChIKey of methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate?
The InChIKey is SQOADWKUAANUSQ-YCRREMRBSA-N. The full InChI is InChI=1S/C26H20F3N3O3S/c1-35-25(34)17-6-4-16(5-7-17)18-10-19-11-20(36-24(19)21(12-18)26(27,28)29)14-32-23(33)9-3-15-2-8-22(30)31-13-15/h2-13H,14H2,1H3,(H2,30,31)(H,32,33)/b9-3+.
What are the key properties of methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate?
methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate has a molecular weight of 511.53 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]benzoate is sourced from PubChem (CID 121428231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).