(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate

C19H19NO2S — CID 14277637

IUPAC(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)sc2nc(C(C)(C)C)ccc12
InChIInChI=1S/C19H19NO2S/c1-12(21)22-16-14-10-11-15(19(2,3)4)20-18(14)23-17(16)13-8-6-5-7-9-13/h5-11H,1-4H3
InChIKeyZINBHPHFPRRVLD-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.19
Rot. Bonds2

About (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate

(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate (PubChem CID 14277637) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate.

Molecular Properties

Compound Name(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate
PubChem CID14277637
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)sc2nc(C(C)(C)C)ccc12
InChIInChI=1S/C19H19NO2S/c1-12(21)22-16-14-10-11-15(19(2,3)4)20-18(14)23-17(16)13-8-6-5-7-9-13/h5-11H,1-4H3
InChIKeyZINBHPHFPRRVLD-UHFFFAOYSA-N
XLogP5.19
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate?
The IUPAC name of (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate (CID 14277637) is (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate.
What is the SMILES notation for (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate?
The canonical SMILES for (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate is CC(=O)Oc1c(-c2ccccc2)sc2nc(C(C)(C)C)ccc12.
What is the InChIKey of (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate?
The InChIKey is ZINBHPHFPRRVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-12(21)22-16-14-10-11-15(19(2,3)4)20-18(14)23-17(16)13-8-6-5-7-9-13/h5-11H,1-4H3.
What are the key properties of (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate?
(6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate has a molecular weight of 325.43 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-2-phenylthieno[2,3-b]pyridin-3-yl) acetate is sourced from PubChem (CID 14277637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).