2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine

C22H21FN2S — CID 166882845

IUPAC2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine
SMILESC/C=C\C=C(/C=C/CCC)c1cc2ccc(-c3ccc(F)nc3)nc2s1
InChIInChI=1S/C22H21FN2S/c1-3-5-7-9-16(8-6-4-2)20-14-17-10-12-19(25-22(17)26-20)18-11-13-21(23)24-15-18/h4,6-15H,3,5H2,1-2H3/b6-4-,9-7+,16-8+
InChIKeyQUFZRFOLZQGJCH-XCQPPXMVSA-N
MW364.49 g/mol
LogP6.81
Rot. Bonds6

About 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine

2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine (PubChem CID 166882845) has the molecular formula C22H21FN2S and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine
PubChem CID166882845
Molecular FormulaC22H21FN2S
Molecular Weight364.49 g/mol
Exact Mass364.14
IUPAC Name2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine
SMILESC/C=C\C=C(/C=C/CCC)c1cc2ccc(-c3ccc(F)nc3)nc2s1
InChIInChI=1S/C22H21FN2S/c1-3-5-7-9-16(8-6-4-2)20-14-17-10-12-19(25-22(17)26-20)18-11-13-21(23)24-15-18/h4,6-15H,3,5H2,1-2H3/b6-4-,9-7+,16-8+
InChIKeyQUFZRFOLZQGJCH-XCQPPXMVSA-N
XLogP6.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine?
The IUPAC name of 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine (CID 166882845) is 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine.
What is the SMILES notation for 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine?
The canonical SMILES for 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine is C/C=C\C=C(/C=C/CCC)c1cc2ccc(-c3ccc(F)nc3)nc2s1.
What is the InChIKey of 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine?
The InChIKey is QUFZRFOLZQGJCH-XCQPPXMVSA-N. The full InChI is InChI=1S/C22H21FN2S/c1-3-5-7-9-16(8-6-4-2)20-14-17-10-12-19(25-22(17)26-20)18-11-13-21(23)24-15-18/h4,6-15H,3,5H2,1-2H3/b6-4-,9-7+,16-8+.
What are the key properties of 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine?
2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine has a molecular weight of 364.49 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4E,6E)-deca-2,4,6-trien-5-yl]-6-(6-fluoro-3-pyridinyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 166882845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).