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

C23H16ClFN4O2S2 — CID 153396897

IUPAC[8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESO=c1c2cc(OCCCc3ccncc3)cc(Cl)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C23H16ClFN4O2S2/c24-18-12-16(31-8-1-2-14-3-6-26-7-4-14)11-17-21(18)28-22(29(33-25)23(17)30)19-10-15-5-9-32-20(15)13-27-19/h3-7,9-13H,1-2,8H2
InChIKeyDGLVWJKAUDZWMN-UHFFFAOYSA-N
MW498.99 g/mol
LogP6.11
Rot. Bonds7

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

[8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (PubChem CID 153396897) has the molecular formula C23H16ClFN4O2S2 and a molecular weight of 498.99 g/mol. Its IUPAC name is [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
PubChem CID153396897
Molecular FormulaC23H16ClFN4O2S2
Molecular Weight498.99 g/mol
Exact Mass498.04
IUPAC Name[8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESO=c1c2cc(OCCCc3ccncc3)cc(Cl)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C23H16ClFN4O2S2/c24-18-12-16(31-8-1-2-14-3-6-26-7-4-14)11-17-21(18)28-22(29(33-25)23(17)30)19-10-15-5-9-32-20(15)13-27-19/h3-7,9-13H,1-2,8H2
InChIKeyDGLVWJKAUDZWMN-UHFFFAOYSA-N
XLogP6.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.99
LogP ≤ 56.11
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-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The IUPAC name of [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (CID 153396897) is [8-chloro-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-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The canonical SMILES for [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is O=c1c2cc(OCCCc3ccncc3)cc(Cl)c2nc(-c2cc3ccsc3cn2)n1SF.
What is the InChIKey of [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The InChIKey is DGLVWJKAUDZWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O2S2/c24-18-12-16(31-8-1-2-14-3-6-26-7-4-14)11-17-21(18)28-22(29(33-25)23(17)30)19-10-15-5-9-32-20(15)13-27-19/h3-7,9-13H,1-2,8H2.
What are the key properties of [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
[8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite has a molecular weight of 498.99 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is sourced from PubChem (CID 153396897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).