6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine

C19H15FN2S — CID 166882846

IUPAC6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine
SMILESC=C/C(=C\C=C/C)c1cc2ccc(-c3ccc(F)nc3)nc2s1
InChIInChI=1S/C19H15FN2S/c1-3-5-6-13(4-2)17-11-14-7-9-16(22-19(14)23-17)15-8-10-18(20)21-12-15/h3-12H,2H2,1H3/b5-3-,13-6+
InChIKeyBLHSZBKMTQSHCV-ZPOUSACNSA-N
MW322.41 g/mol
LogP5.64
Rot. Bonds4

About 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine

6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine (PubChem CID 166882846) has the molecular formula C19H15FN2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine.

Molecular Properties

Compound Name6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine
PubChem CID166882846
Molecular FormulaC19H15FN2S
Molecular Weight322.41 g/mol
Exact Mass322.09
IUPAC Name6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine
SMILESC=C/C(=C\C=C/C)c1cc2ccc(-c3ccc(F)nc3)nc2s1
InChIInChI=1S/C19H15FN2S/c1-3-5-6-13(4-2)17-11-14-7-9-16(22-19(14)23-17)15-8-10-18(20)21-12-15/h3-12H,2H2,1H3/b5-3-,13-6+
InChIKeyBLHSZBKMTQSHCV-ZPOUSACNSA-N
XLogP5.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 55.64
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 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine?
The IUPAC name of 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine (CID 166882846) is 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine.
What is the SMILES notation for 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine?
The canonical SMILES for 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine is C=C/C(=C\C=C/C)c1cc2ccc(-c3ccc(F)nc3)nc2s1.
What is the InChIKey of 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine?
The InChIKey is BLHSZBKMTQSHCV-ZPOUSACNSA-N. The full InChI is InChI=1S/C19H15FN2S/c1-3-5-6-13(4-2)17-11-14-7-9-16(22-19(14)23-17)15-8-10-18(20)21-12-15/h3-12H,2H2,1H3/b5-3-,13-6+.
What are the key properties of 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine?
6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine has a molecular weight of 322.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-3-pyridinyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]thieno[2,3-b]pyridine is sourced from PubChem (CID 166882846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).