2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one

C13H11F3N2OS2 — CID 136783614

IUPAC2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CSCCS2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H11F3N2OS2/c14-13(15,16)7-1-2-8-9(5-7)17-11(18-12(8)19)10-6-20-3-4-21-10/h1-2,5,10H,3-4,6H2,(H,17,18,19)/t10-/m0/s1
InChIKeySSSSCPONARFQBD-JTQLQIEISA-N
MW332.37 g/mol
LogP3.46
Rot. Bonds1

About 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one

2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 136783614) has the molecular formula C13H11F3N2OS2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
PubChem CID136783614
Molecular FormulaC13H11F3N2OS2
Molecular Weight332.37 g/mol
Exact Mass332.03
IUPAC Name2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c([C@@H]2CSCCS2)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C13H11F3N2OS2/c14-13(15,16)7-1-2-8-9(5-7)17-11(18-12(8)19)10-6-20-3-4-21-10/h1-2,5,10H,3-4,6H2,(H,17,18,19)/t10-/m0/s1
InChIKeySSSSCPONARFQBD-JTQLQIEISA-N
XLogP3.46
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3-difluorocyclopentyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137054048
2-(1,4-dithian-2-yl)-5-(4-fluorophenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 79960917
2-(2,2-dimethylpropyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 137233002
2-(methylaminomethyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900817
2-pyrrolidin-3-yl-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136705332
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
2-[1-chloro-2-(4-fluorophenyl)ethenyl]-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 135452327
8-(trifluoromethyl)-1H-pyrimido[4,5-b]quinoline-2,4-dione
CID 133083550
methyl-[(4-methylsulfanylphenyl)methyl]-[[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]methyl]azanium
CID 135753613
4-benzyl-1-[4-oxo-7-(trifluoromethyl)-3H-quinazolin-2-yl]piperidine-4-carboxylic acid
CID 140551089
2-(4-chloro-2-ethylsulfanylphenyl)-7-(trifluoromethyl)-3H-quinazolin-4-one
CID 136968750

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 136783614) is 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one is O=c1[nH]c([C@@H]2CSCCS2)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
The InChIKey is SSSSCPONARFQBD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11F3N2OS2/c14-13(15,16)7-1-2-8-9(5-7)17-11(18-12(8)19)10-6-20-3-4-21-10/h1-2,5,10H,3-4,6H2,(H,17,18,19)/t10-/m0/s1.
What are the key properties of 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one?
2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 332.37 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1,4-dithian-2-yl]-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 136783614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).