ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

C16H15NO3S — CID 10614244

IUPACethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(sc3ccccc32)c1OCC
InChIInChI=1S/C16H15NO3S/c1-3-19-14-11(16(18)20-4-2)9-17-13-10-7-5-6-8-12(10)21-15(13)14/h5-9H,3-4H2,1-2H3
InChIKeyCGQKWENEZDFZGB-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (PubChem CID 10614244) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
PubChem CID10614244
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Nameethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(sc3ccccc32)c1OCC
InChIInChI=1S/C16H15NO3S/c1-3-19-14-11(16(18)20-4-2)9-17-13-10-7-5-6-8-12(10)21-15(13)14/h5-9H,3-4H2,1-2H3
InChIKeyCGQKWENEZDFZGB-UHFFFAOYSA-N
XLogP4.02
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (CID 10614244) is ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1cnc2c(sc3ccccc32)c1OCC.
What is the InChIKey of ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is CGQKWENEZDFZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-19-14-11(16(18)20-4-2)9-17-13-10-7-5-6-8-12(10)21-15(13)14/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 10614244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).