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

C21H16FN3O3S — CID 155514808

IUPAC2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(F)nc4)sc23)cc1
InChIInChI=1S/C21H16FN3O3S/c1-27-13-4-2-12(3-5-13)16-9-18(21(23)26)25-17-8-15(29-20(16)17)11-28-14-6-7-19(22)24-10-14/h2-10H,11H2,1H3,(H2,23,26)
InChIKeyJVMVZXODGWDRLX-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.18
Rot. Bonds6

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

2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155514808) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155514808
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(F)nc4)sc23)cc1
InChIInChI=1S/C21H16FN3O3S/c1-27-13-4-2-12(3-5-13)16-9-18(21(23)26)25-17-8-15(29-20(16)17)11-28-14-6-7-19(22)24-10-14/h2-10H,11H2,1H3,(H2,23,26)
InChIKeyJVMVZXODGWDRLX-UHFFFAOYSA-N
XLogP4.18
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide (CID 155514808) is 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(F)nc4)sc23)cc1.
What is the InChIKey of 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is JVMVZXODGWDRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-27-13-4-2-12(3-5-13)16-9-18(21(23)26)25-17-8-15(29-20(16)17)11-28-14-6-7-19(22)24-10-14/h2-10H,11H2,1H3,(H2,23,26).
What are the key properties of 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide?
2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155514808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).