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

C25H21FN4O2S2 — CID 153396823

IUPAC[8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESCCc1cc(OCCCc2ccncc2)cc2c(=O)n(SF)c(-c3cc4ccsc4cn3)nc12
InChIInChI=1S/C25H21FN4O2S2/c1-2-17-12-19(32-10-3-4-16-5-8-27-9-6-16)14-20-23(17)29-24(30(34-26)25(20)31)21-13-18-7-11-33-22(18)15-28-21/h5-9,11-15H,2-4,10H2,1H3
InChIKeyVGEKXDMCNITKSD-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.02
Rot. Bonds8

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

[8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (PubChem CID 153396823) has the molecular formula C25H21FN4O2S2 and a molecular weight of 492.60 g/mol. Its IUPAC name is [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
PubChem CID153396823
Molecular FormulaC25H21FN4O2S2
Molecular Weight492.60 g/mol
Exact Mass492.11
IUPAC Name[8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
SMILESCCc1cc(OCCCc2ccncc2)cc2c(=O)n(SF)c(-c3cc4ccsc4cn3)nc12
InChIInChI=1S/C25H21FN4O2S2/c1-2-17-12-19(32-10-3-4-16-5-8-27-9-6-16)14-20-23(17)29-24(30(34-26)25(20)31)21-13-18-7-11-33-22(18)15-28-21/h5-9,11-15H,2-4,10H2,1H3
InChIKeyVGEKXDMCNITKSD-UHFFFAOYSA-N
XLogP6.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.02
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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Related Compounds

1-[(4-Methyl-2-thiophen-3-ylphenyl)methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxyquinazolin-4-one
CID 51033691
1-[(2-Thiophen-3-ylphenyl)methyl]-6-[3-(trifluoromethyl)pyridin-2-yl]oxyquinazolin-4-one
CID 58439640
8-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308687
6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one;hydrochloride
CID 146308853
6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 146308854
6-[3-(3-fluoro-4-pyridinyl)propoxy]-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146308977
6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate
CID 146309105
5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
CID 146333549
[8-Cyclopropyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite
CID 146333566
8-Methyl-6-(3-pyridin-4-ylpropoxy)-2-[4-(trifluoromethyl)-2-pyridinyl]-3-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]quinazolin-4-one
CID 146333567
[2-(4-Ethenyl-5-methylsulfanyl-2-pyridinyl)-8-methyl-4-oxo-6-(oxolan-3-ylmethoxy)quinazolin-3-yl] thiohypofluorite
CID 153396846
(6-Hydroxy-8-methyl-4-oxo-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl) thiohypofluorite
CID 153396880

Frequently Asked Questions

What is the IUPAC name of [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The IUPAC name of [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite (CID 153396823) is [8-ethyl-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-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The canonical SMILES for [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is CCc1cc(OCCCc2ccncc2)cc2c(=O)n(SF)c(-c3cc4ccsc4cn3)nc12.
What is the InChIKey of [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
The InChIKey is VGEKXDMCNITKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S2/c1-2-17-12-19(32-10-3-4-16-5-8-27-9-6-16)14-20-23(17)29-24(30(34-26)25(20)31)21-13-18-7-11-33-22(18)15-28-21/h5-9,11-15H,2-4,10H2,1H3.
What are the key properties of [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite?
[8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite has a molecular weight of 492.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-4-oxo-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-ylquinazolin-3-yl] thiohypofluorite is sourced from PubChem (CID 153396823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).