ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate

C17H14BrNO3S — CID 142693830

IUPACethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Br)c2cc(COc3ccccc3)sc12
InChIInChI=1S/C17H14BrNO3S/c1-2-21-17(20)14-9-19-16(18)13-8-12(23-15(13)14)10-22-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyFKANGFOFMBQPIE-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.81
Rot. Bonds5

About ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate

ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 142693830) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate
PubChem CID142693830
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Nameethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate
SMILESCCOC(=O)c1cnc(Br)c2cc(COc3ccccc3)sc12
InChIInChI=1S/C17H14BrNO3S/c1-2-21-17(20)14-9-19-16(18)13-8-12(23-15(13)14)10-22-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
InChIKeyFKANGFOFMBQPIE-UHFFFAOYSA-N
XLogP4.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate (CID 142693830) is ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cnc(Br)c2cc(COc3ccccc3)sc12.
What is the InChIKey of ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is FKANGFOFMBQPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-2-21-17(20)14-9-19-16(18)13-8-12(23-15(13)14)10-22-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate?
ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 392.27 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-2-(phenoxymethyl)thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 142693830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).