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

C25H19F3N4O3S — CID 121428200

IUPACmethyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1
InChIInChI=1S/C25H19F3N4O3S/c1-35-24(34)15-4-5-20(30-12-15)16-8-17-9-18(36-23(17)19(10-16)25(26,27)28)13-32-22(33)7-3-14-2-6-21(29)31-11-14/h2-12H,13H2,1H3,(H2,29,31)(H,32,33)/b7-3+
InChIKeyUVGDJSBDYDMRRX-XVNBXDOJSA-N
MW512.51 g/mol
LogP5.08
Rot. Bonds6

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

methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate (PubChem CID 121428200) has the molecular formula C25H19F3N4O3S and a molecular weight of 512.51 g/mol. Its IUPAC name is methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate
PubChem CID121428200
Molecular FormulaC25H19F3N4O3S
Molecular Weight512.51 g/mol
Exact Mass512.11
IUPAC Namemethyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1
InChIInChI=1S/C25H19F3N4O3S/c1-35-24(34)15-4-5-20(30-12-15)16-8-17-9-18(36-23(17)19(10-16)25(26,27)28)13-32-22(33)7-3-14-2-6-21(29)31-11-14/h2-12H,13H2,1H3,(H2,29,31)(H,32,33)/b7-3+
InChIKeyUVGDJSBDYDMRRX-XVNBXDOJSA-N
XLogP5.08
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate (CID 121428200) is methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cc(C(F)(F)F)c3sc(CNC(=O)/C=C/c4ccc(N)nc4)cc3c2)nc1.
What is the InChIKey of methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate?
The InChIKey is UVGDJSBDYDMRRX-XVNBXDOJSA-N. The full InChI is InChI=1S/C25H19F3N4O3S/c1-35-24(34)15-4-5-20(30-12-15)16-8-17-9-18(36-23(17)19(10-16)25(26,27)28)13-32-22(33)7-3-14-2-6-21(29)31-11-14/h2-12H,13H2,1H3,(H2,29,31)(H,32,33)/b7-3+.
What are the key properties of methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate?
methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate has a molecular weight of 512.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzothiophen-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121428200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).