[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate

C26H22N2O3S — CID 70599710

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C26H22N2O3S/c1-17(2)25(23-15-18-9-6-7-13-22(18)32-23)26(29)31-21(16-27)20-12-8-14-24(28-20)30-19-10-4-3-5-11-19/h3-15,17,21,25H,1-2H3
InChIKeyWQUUGWVOPCOKGY-UHFFFAOYSA-N
MW442.54 g/mol
LogP6.64
Rot. Bonds7

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate (PubChem CID 70599710) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
PubChem CID70599710
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)c1cc2ccccc2s1
InChIInChI=1S/C26H22N2O3S/c1-17(2)25(23-15-18-9-6-7-13-22(18)32-23)26(29)31-21(16-27)20-12-8-14-24(28-20)30-19-10-4-3-5-11-19/h3-15,17,21,25H,1-2H3
InChIKeyWQUUGWVOPCOKGY-UHFFFAOYSA-N
XLogP6.64
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate (CID 70599710) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate is CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)c1cc2ccccc2s1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate?
The InChIKey is WQUUGWVOPCOKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17(2)25(23-15-18-9-6-7-13-22(18)32-23)26(29)31-21(16-27)20-12-8-14-24(28-20)30-19-10-4-3-5-11-19/h3-15,17,21,25H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate has a molecular weight of 442.54 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(1-benzothiophen-2-yl)-3-methylbutanoate is sourced from PubChem (CID 70599710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).