2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid

C20H21NO2S — CID 45115574

IUPAC2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc(C)cc2c1-c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-4-8-15(20(22)23)17-13(3)21-19-16(11-12(2)24-19)18(17)14-9-6-5-7-10-14/h5-7,9-11,15H,4,8H2,1-3H3,(H,22,23)
InChIKeyPIXMTKSHHDYXTJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP5.55
Rot. Bonds5

About 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid

2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid (PubChem CID 45115574) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
PubChem CID45115574
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Name2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc2sc(C)cc2c1-c1ccccc1
InChIInChI=1S/C20H21NO2S/c1-4-8-15(20(22)23)17-13(3)21-19-16(11-12(2)24-19)18(17)14-9-6-5-7-10-14/h5-7,9-11,15H,4,8H2,1-3H3,(H,22,23)
InChIKeyPIXMTKSHHDYXTJ-UHFFFAOYSA-N
XLogP5.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.46
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid?
The IUPAC name of 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid (CID 45115574) is 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid is CCCC(C(=O)O)c1c(C)nc2sc(C)cc2c1-c1ccccc1.
What is the InChIKey of 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid?
The InChIKey is PIXMTKSHHDYXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-4-8-15(20(22)23)17-13(3)21-19-16(11-12(2)24-19)18(17)14-9-6-5-7-10-14/h5-7,9-11,15H,4,8H2,1-3H3,(H,22,23).
What are the key properties of 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid?
2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid has a molecular weight of 339.46 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylthieno[2,3-b]pyridin-5-yl)pentanoic acid is sourced from PubChem (CID 45115574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).