2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

C22H16FN3O5S — CID 25212243

IUPAC2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1
InChIInChI=1S/C22H16FN3O5S/c23-15-10-14(26(27)28)3-5-18(15)31-19-6-7-24-17-11-20(32-21(17)19)16-4-2-13(12-25-16)22-29-8-1-9-30-22/h2-7,10-12,22H,1,8-9H2
InChIKeyQTTDOCZRNDCONI-UHFFFAOYSA-N
MW453.45 g/mol
LogP5.63
Rot. Bonds5

About 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine

2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (PubChem CID 25212243) has the molecular formula C22H16FN3O5S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
PubChem CID25212243
Molecular FormulaC22H16FN3O5S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1
InChIInChI=1S/C22H16FN3O5S/c23-15-10-14(26(27)28)3-5-18(15)31-19-6-7-24-17-11-20(32-21(17)19)16-4-2-13(12-25-16)22-29-8-1-9-30-22/h2-7,10-12,22H,1,8-9H2
InChIKeyQTTDOCZRNDCONI-UHFFFAOYSA-N
XLogP5.63
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?
The IUPAC name of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine (CID 25212243) is 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine.
What is the SMILES notation for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?
The canonical SMILES for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is O=[N+]([O-])c1ccc(Oc2ccnc3cc(-c4ccc(C5OCCCO5)cn4)sc23)c(F)c1.
What is the InChIKey of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?
The InChIKey is QTTDOCZRNDCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O5S/c23-15-10-14(26(27)28)3-5-18(15)31-19-6-7-24-17-11-20(32-21(17)19)16-4-2-13(12-25-16)22-29-8-1-9-30-22/h2-7,10-12,22H,1,8-9H2.
What are the key properties of 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine?
2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine has a molecular weight of 453.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxan-2-yl)-2-pyridinyl]-7-(2-fluoro-4-nitrophenoxy)thieno[3,2-b]pyridine is sourced from PubChem (CID 25212243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).