6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate

C20H15F3N4O4S — CID 146309105

IUPAC6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OC3C[NH2+]C3)cc12
InChIInChI=1S/C18H14N4O2S.C2HF3O2/c23-18-13-6-11(24-12-7-19-8-12)1-2-14(13)21-17(22-18)15-5-10-3-4-25-16(10)9-20-15;3-2(4,5)1(6)7/h1-6,9,12,19H,7-8H2,(H,21,22,23);(H,6,7)
InChIKeyNKWQSKCILNKMFK-UHFFFAOYSA-N
MW464.43 g/mol
LogP0.82
Rot. Bonds3

About 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate

6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate (PubChem CID 146309105) has the molecular formula C20H15F3N4O4S and a molecular weight of 464.43 g/mol. Its IUPAC name is 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate
PubChem CID146309105
Molecular FormulaC20H15F3N4O4S
Molecular Weight464.43 g/mol
Exact Mass464.08
IUPAC Name6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OC3C[NH2+]C3)cc12
InChIInChI=1S/C18H14N4O2S.C2HF3O2/c23-18-13-6-11(24-12-7-19-8-12)1-2-14(13)21-17(22-18)15-5-10-3-4-25-16(10)9-20-15;3-2(4,5)1(6)7/h1-6,9,12,19H,7-8H2,(H,21,22,23);(H,6,7)
InChIKeyNKWQSKCILNKMFK-UHFFFAOYSA-N
XLogP0.82
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate?
The IUPAC name of 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate (CID 146309105) is 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate?
The canonical SMILES for 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=c1[nH]c(-c2cc3ccsc3cn2)nc2ccc(OC3C[NH2+]C3)cc12.
What is the InChIKey of 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate?
The InChIKey is NKWQSKCILNKMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S.C2HF3O2/c23-18-13-6-11(24-12-7-19-8-12)1-2-14(13)21-17(22-18)15-5-10-3-4-25-16(10)9-20-15;3-2(4,5)1(6)7/h1-6,9,12,19H,7-8H2,(H,21,22,23);(H,6,7).
What are the key properties of 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate?
6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate has a molecular weight of 464.43 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-1-ium-3-yloxy)-2-thieno[2,3-c]pyridin-5-yl-3H-quinazolin-4-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 146309105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).