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

C25H23NO3S — CID 23340422

IUPAC(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2ccccc12
InChIInChI=1S/C25H23NO3S/c1-17(2)23(24-21-13-7-6-9-18(21)16-30-24)25(27)28-15-19-10-8-14-22(26-19)29-20-11-4-3-5-12-20/h3-14,16-17,23H,15H2,1-2H3
InChIKeyGHYWKIQOARWNRL-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.57
Rot. Bonds7

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

(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate (PubChem CID 23340422) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate
PubChem CID23340422
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2ccccc12
InChIInChI=1S/C25H23NO3S/c1-17(2)23(24-21-13-7-6-9-18(21)16-30-24)25(27)28-15-19-10-8-14-22(26-19)29-20-11-4-3-5-12-20/h3-14,16-17,23H,15H2,1-2H3
InChIKeyGHYWKIQOARWNRL-UHFFFAOYSA-N
XLogP6.57
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate?
The IUPAC name of (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate (CID 23340422) is (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate.
What is the SMILES notation for (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate?
The canonical SMILES for (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate is CC(C)C(C(=O)OCc1cccc(Oc2ccccc2)n1)c1scc2ccccc12.
What is the InChIKey of (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate?
The InChIKey is GHYWKIQOARWNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-17(2)23(24-21-13-7-6-9-18(21)16-30-24)25(27)28-15-19-10-8-14-22(26-19)29-20-11-4-3-5-12-20/h3-14,16-17,23H,15H2,1-2H3.
What are the key properties of (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate?
(6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate has a molecular weight of 417.53 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenoxy-2-pyridinyl)methyl 2-(2-benzothiophen-1-yl)-3-methylbutanoate is sourced from PubChem (CID 23340422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).