3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

C19H15F3N2OS — CID 9381572

IUPAC3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(C(F)(F)F)cc2)n1C1CC1
InChIInChI=1S/C19H15F3N2OS/c20-19(21,22)13-7-5-12(6-8-13)11-26-18-23-16-4-2-1-3-15(16)17(25)24(18)14-9-10-14/h1-8,14H,9-11H2
InChIKeyDRIVBUBZIIBJAC-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.04
Rot. Bonds4

About 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one

3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 9381572) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID9381572
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2ccc(C(F)(F)F)cc2)n1C1CC1
InChIInChI=1S/C19H15F3N2OS/c20-19(21,22)13-7-5-12(6-8-13)11-26-18-23-16-4-2-1-3-15(16)17(25)24(18)14-9-10-14/h1-8,14H,9-11H2
InChIKeyDRIVBUBZIIBJAC-UHFFFAOYSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-N-phenylbenzamide
CID 37166055
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
2-[4-[(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylmethyl]phenyl]benzonitrile
CID 24622900
4-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzamide
CID 27350175
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-cyclopropylquinazolin-4-one
CID 8980128
3-cyclopropyl-2-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]quinazolin-4-one
CID 162671537
3-cyclopropyl-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7029190
3-cyclopropyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 18203552
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-cyclopentylquinazolin-4-one
CID 4660343
3-cyclopropyl-2-[2-(2,5-difluorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 8980370
3-cyclopropyl-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 38875058

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one (CID 9381572) is 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2ccc(C(F)(F)F)cc2)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is DRIVBUBZIIBJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c20-19(21,22)13-7-5-12(6-8-13)11-26-18-23-16-4-2-1-3-15(16)17(25)24(18)14-9-10-14/h1-8,14H,9-11H2.
What are the key properties of 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one?
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 376.40 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 9381572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).