5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

C23H17FN4O2S — CID 146333549

IUPAC5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OCCCc3ccncc3)c(F)c12
InChIInChI=1S/C23H17FN4O2S/c24-21-18(30-10-1-2-14-5-8-25-9-6-14)4-3-16-20(21)23(29)28-22(27-16)17-12-15-7-11-31-19(15)13-26-17/h3-9,11-13H,1-2,10H2,(H,27,28,29)
InChIKeyPKKIQTSOYFJJIT-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.75
Rot. Bonds6

About 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one

5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (PubChem CID 146333549) has the molecular formula C23H17FN4O2S and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
PubChem CID146333549
Molecular FormulaC23H17FN4O2S
Molecular Weight432.48 g/mol
Exact Mass432.11
IUPAC Name5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OCCCc3ccncc3)c(F)c12
InChIInChI=1S/C23H17FN4O2S/c24-21-18(30-10-1-2-14-5-8-25-9-6-14)4-3-16-20(21)23(29)28-22(27-16)17-12-15-7-11-31-19(15)13-26-17/h3-9,11-13H,1-2,10H2,(H,27,28,29)
InChIKeyPKKIQTSOYFJJIT-UHFFFAOYSA-N
XLogP4.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The IUPAC name of 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one (CID 146333549) is 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one.
What is the SMILES notation for 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The canonical SMILES for 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is O=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OCCCc3ccncc3)c(F)c12.
What is the InChIKey of 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
The InChIKey is PKKIQTSOYFJJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2S/c24-21-18(30-10-1-2-14-5-8-25-9-6-14)4-3-16-20(21)23(29)28-22(27-16)17-12-15-7-11-31-19(15)13-26-17/h3-9,11-13H,1-2,10H2,(H,27,28,29).
What are the key properties of 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one?
5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one has a molecular weight of 432.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-(3-pyridin-4-ylpropoxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one is sourced from PubChem (CID 146333549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).