[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite

C26H21FN4O2S2 — CID 146333566

IUPAC[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESO=c1c2cc(OCCCc3ccncc3)cc(C3CC3)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C26H21FN4O2S2/c27-35-31-25(22-12-18-7-11-34-23(18)15-29-22)30-24-20(17-3-4-17)13-19(14-21(24)26(31)32)33-10-1-2-16-5-8-28-9-6-16/h5-9,11-15,17H,1-4,10H2
InChIKeyBXPCTUXTKOEDEH-UHFFFAOYSA-N
MW504.61 g/mol
LogP6.34
Rot. Bonds8

About [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite

[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (PubChem CID 146333566) has the molecular formula C26H21FN4O2S2 and a molecular weight of 504.61 g/mol. Its IUPAC name is [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
PubChem CID146333566
Molecular FormulaC26H21FN4O2S2
Molecular Weight504.61 g/mol
Exact Mass504.11
IUPAC Name[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESO=c1c2cc(OCCCc3ccncc3)cc(C3CC3)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C26H21FN4O2S2/c27-35-31-25(22-12-18-7-11-34-23(18)15-29-22)30-24-20(17-3-4-17)13-19(14-21(24)26(31)32)33-10-1-2-16-5-8-28-9-6-16/h5-9,11-15,17H,1-4,10H2
InChIKeyBXPCTUXTKOEDEH-UHFFFAOYSA-N
XLogP6.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The IUPAC name of [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (CID 146333566) is [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite.
What is the SMILES notation for [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The canonical SMILES for [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is O=c1c2cc(OCCCc3ccncc3)cc(C3CC3)c2nc(-c2cc3ccsc3cn2)n1SF.
What is the InChIKey of [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The InChIKey is BXPCTUXTKOEDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S2/c27-35-31-25(22-12-18-7-11-34-23(18)15-29-22)30-24-20(17-3-4-17)13-19(14-21(24)26(31)32)33-10-1-2-16-5-8-28-9-6-16/h5-9,11-15,17H,1-4,10H2.
What are the key properties of [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite has a molecular weight of 504.61 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is sourced from PubChem (CID 146333566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).