1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one

C16H11F3N2OS — CID 15578087

IUPAC1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one
SMILESCn1c(=O)nc(-c2ccccc2)c2cc(SC(F)(F)F)ccc21
InChIInChI=1S/C16H11F3N2OS/c1-21-13-8-7-11(23-16(17,18)19)9-12(13)14(20-15(21)22)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyDQRYAFROKVQNKO-UHFFFAOYSA-N
MW336.34 g/mol
LogP4.21
Rot. Bonds2

About 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one

1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one (PubChem CID 15578087) has the molecular formula C16H11F3N2OS and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one.

Molecular Properties

Compound Name1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one
PubChem CID15578087
Molecular FormulaC16H11F3N2OS
Molecular Weight336.34 g/mol
Exact Mass336.05
IUPAC Name1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one
SMILESCn1c(=O)nc(-c2ccccc2)c2cc(SC(F)(F)F)ccc21
InChIInChI=1S/C16H11F3N2OS/c1-21-13-8-7-11(23-16(17,18)19)9-12(13)14(20-15(21)22)10-5-3-2-4-6-10/h2-9H,1H3
InChIKeyDQRYAFROKVQNKO-UHFFFAOYSA-N
XLogP4.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one?
The IUPAC name of 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one (CID 15578087) is 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one.
What is the SMILES notation for 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one?
The canonical SMILES for 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one is Cn1c(=O)nc(-c2ccccc2)c2cc(SC(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one?
The InChIKey is DQRYAFROKVQNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2OS/c1-21-13-8-7-11(23-16(17,18)19)9-12(13)14(20-15(21)22)10-5-3-2-4-6-10/h2-9H,1H3.
What are the key properties of 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one?
1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one has a molecular weight of 336.34 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-6-(trifluoromethylsulfanyl)quinazolin-2-one is sourced from PubChem (CID 15578087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).