ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate

C17H13ClFNO2S — CID 176565680

IUPACethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(C)csc2c1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO2S/c1-3-22-17(21)13-12(10-4-6-11(19)7-5-10)15-14(20-16(13)18)9(2)8-23-15/h4-8H,3H2,1-2H3
InChIKeyOWWJPIJGNSUGHR-UHFFFAOYSA-N
MW349.81 g/mol
LogP5.24
Rot. Bonds3

About ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate

ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate (PubChem CID 176565680) has the molecular formula C17H13ClFNO2S and a molecular weight of 349.81 g/mol. Its IUPAC name is ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate
PubChem CID176565680
Molecular FormulaC17H13ClFNO2S
Molecular Weight349.81 g/mol
Exact Mass349.03
IUPAC Nameethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(Cl)nc2c(C)csc2c1-c1ccc(F)cc1
InChIInChI=1S/C17H13ClFNO2S/c1-3-22-17(21)13-12(10-4-6-11(19)7-5-10)15-14(20-16(13)18)9(2)8-23-15/h4-8H,3H2,1-2H3
InChIKeyOWWJPIJGNSUGHR-UHFFFAOYSA-N
XLogP5.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.81
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate (CID 176565680) is ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(Cl)nc2c(C)csc2c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is OWWJPIJGNSUGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO2S/c1-3-22-17(21)13-12(10-4-6-11(19)7-5-10)15-14(20-16(13)18)9(2)8-23-15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate?
ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-7-(4-fluorophenyl)-3-methylthieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 176565680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).