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

C26H18F3N3O2S — CID 51033691

IUPAC1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(-c2ccsc2)c1
InChIInChI=1S/C26H18F3N3O2S/c1-16-4-5-17(20(11-16)18-8-10-35-14-18)13-32-15-31-24(33)21-12-19(6-7-23(21)32)34-25-22(26(27,28)29)3-2-9-30-25/h2-12,14-15H,13H2,1H3
InChIKeyYITHQHKJIDOFAP-UHFFFAOYSA-N
MW493.51 g/mol
LogP6.69
Rot. Bonds5

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

1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 51033691) has the molecular formula C26H18F3N3O2S and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID51033691
Molecular FormulaC26H18F3N3O2S
Molecular Weight493.51 g/mol
Exact Mass493.11
IUPAC Name1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(-c2ccsc2)c1
InChIInChI=1S/C26H18F3N3O2S/c1-16-4-5-17(20(11-16)18-8-10-35-14-18)13-32-15-31-24(33)21-12-19(6-7-23(21)32)34-25-22(26(27,28)29)3-2-9-30-25/h2-12,14-15H,13H2,1H3
InChIKeyYITHQHKJIDOFAP-UHFFFAOYSA-N
XLogP6.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 51033691) is 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is Cc1ccc(Cn2cnc(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc32)c(-c2ccsc2)c1.
What is the InChIKey of 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is YITHQHKJIDOFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2S/c1-16-4-5-17(20(11-16)18-8-10-35-14-18)13-32-15-31-24(33)21-12-19(6-7-23(21)32)34-25-22(26(27,28)29)3-2-9-30-25/h2-12,14-15H,13H2,1H3.
What are the key properties of 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 493.51 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-thiophen-3-ylphenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 51033691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).