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

C28H27FN4O2S2 — CID 153396759

IUPAC[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane
SMILESCC.O=c1c2cc(OCCCc3ccncc3)cc(C3CC3)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C26H21FN4O2S2.C2H6/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;1-2/h5-9,11-15,17H,1-4,10H2;1-2H3
InChIKeyUOINBNFVDZNWMW-UHFFFAOYSA-N
MW534.68 g/mol
LogP7.36
Rot. Bonds8

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

[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane (PubChem CID 153396759) has the molecular formula C28H27FN4O2S2 and a molecular weight of 534.68 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;ethane.

Molecular Properties

Compound Name[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane
PubChem CID153396759
Molecular FormulaC28H27FN4O2S2
Molecular Weight534.68 g/mol
Exact Mass534.16
IUPAC Name[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane
SMILESCC.O=c1c2cc(OCCCc3ccncc3)cc(C3CC3)c2nc(-c2cc3ccsc3cn2)n1SF
InChIInChI=1S/C26H21FN4O2S2.C2H6/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;1-2/h5-9,11-15,17H,1-4,10H2;1-2H3
InChIKeyUOINBNFVDZNWMW-UHFFFAOYSA-N
XLogP7.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 57.36
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;ethane?
The IUPAC name of [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane (CID 153396759) is [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane.
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;ethane?
The canonical SMILES for [8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane is CC.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;ethane?
The InChIKey is UOINBNFVDZNWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S2.C2H6/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;1-2/h5-9,11-15,17H,1-4,10H2;1-2H3.
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;ethane?
[8-cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite;ethane has a molecular weight of 534.68 g/mol, XLogP of 7.36, 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;ethane is sourced from PubChem (CID 153396759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).