1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C25H16F3N3O2S — CID 58439640

IUPAC1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2-c2ccsc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C25H16F3N3O2S/c26-25(27,28)21-6-3-10-29-24(21)33-18-7-8-22-20(12-18)23(32)30-15-31(22)13-16-4-1-2-5-19(16)17-9-11-34-14-17/h1-12,14-15H,13H2
InChIKeyTYESRMMSYXFZDM-UHFFFAOYSA-N
MW479.48 g/mol
LogP6.38
Rot. Bonds5

About 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439640) has the molecular formula C25H16F3N3O2S and a molecular weight of 479.48 g/mol. Its IUPAC name is 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439640
Molecular FormulaC25H16F3N3O2S
Molecular Weight479.48 g/mol
Exact Mass479.09
IUPAC Name1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccccc2-c2ccsc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C25H16F3N3O2S/c26-25(27,28)21-6-3-10-29-24(21)33-18-7-8-22-20(12-18)23(32)30-15-31(22)13-16-4-1-2-5-19(16)17-9-11-34-14-17/h1-12,14-15H,13H2
InChIKeyTYESRMMSYXFZDM-UHFFFAOYSA-N
XLogP6.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439640) is 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccccc2-c2ccsc2)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is TYESRMMSYXFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O2S/c26-25(27,28)21-6-3-10-29-24(21)33-18-7-8-22-20(12-18)23(32)30-15-31(22)13-16-4-1-2-5-19(16)17-9-11-34-14-17/h1-12,14-15H,13H2.
What are the key properties of 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 479.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).