2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide

C20H13ClFN3O2S — CID 155521127

IUPAC2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(Cl)nc3)cc2n1
InChIInChI=1S/C20H13ClFN3O2S/c21-18-6-5-13(9-24-18)27-10-14-7-16-19(28-14)15(8-17(25-16)20(23)26)11-1-3-12(22)4-2-11/h1-9H,10H2,(H2,23,26)
InChIKeyGJIJMADMVAURBH-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.83
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide

2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155521127) has the molecular formula C20H13ClFN3O2S and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155521127
Molecular FormulaC20H13ClFN3O2S
Molecular Weight413.86 g/mol
Exact Mass413.04
IUPAC Name2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(Cl)nc3)cc2n1
InChIInChI=1S/C20H13ClFN3O2S/c21-18-6-5-13(9-24-18)27-10-14-7-16-19(28-14)15(8-17(25-16)20(23)26)11-1-3-12(22)4-2-11/h1-9H,10H2,(H2,23,26)
InChIKeyGJIJMADMVAURBH-UHFFFAOYSA-N
XLogP4.83
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide (CID 155521127) is 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccc(Cl)nc3)cc2n1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is GJIJMADMVAURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S/c21-18-6-5-13(9-24-18)27-10-14-7-16-19(28-14)15(8-17(25-16)20(23)26)11-1-3-12(22)4-2-11/h1-9H,10H2,(H2,23,26).
What are the key properties of 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide?
2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 413.86 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)oxymethyl]-7-(4-fluorophenyl)thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155521127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).