3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one

C26H21F3N2O2S — CID 18919218

IUPAC3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc2cccc(C)c2c1=O
InChIInChI=1S/C26H21F3N2O2S/c1-3-31-24(33)22-16(2)5-4-6-21(22)30-25(31)34-15-17-7-9-18(10-8-17)23(32)19-11-13-20(14-12-19)26(27,28)29/h4-14H,3,15H2,1-2H3
InChIKeyZRLBFUADLYUBTC-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.27
Rot. Bonds6

About 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one

3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one (PubChem CID 18919218) has the molecular formula C26H21F3N2O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
PubChem CID18919218
Molecular FormulaC26H21F3N2O2S
Molecular Weight482.53 g/mol
Exact Mass482.13
IUPAC Name3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
SMILESCCn1c(SCc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc2cccc(C)c2c1=O
InChIInChI=1S/C26H21F3N2O2S/c1-3-31-24(33)22-16(2)5-4-6-21(22)30-25(31)34-15-17-7-9-18(10-8-17)23(32)19-11-13-20(14-12-19)26(27,28)29/h4-14H,3,15H2,1-2H3
InChIKeyZRLBFUADLYUBTC-UHFFFAOYSA-N
XLogP6.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

tert-butyl 2-[[4-[4-[(3,5-dimethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoyl]benzoyl]amino]acetate
CID 18919323
4-[(3-ethyl-4-oxoquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 45471479
3,5-dimethyl-2-[[4-[4-[(4-phenylmethoxyphenyl)methoxy]benzoyl]phenyl]methylsulfanyl]quinazolin-4-one
CID 18918906
2-[[4-[4-[2-(dimethylamino)ethoxy]benzoyl]phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one;hydrochloride
CID 18919347
2-[[4-(1H-indole-3-carbonyl)phenyl]methylsulfanyl]-3,5-dimethylquinazolin-4-one
CID 18919276
3-ethyl-5,6-dimethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 3674574
3-ethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 110005199
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42669655
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 42810974
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
ethyl 2-[(4-phenylmethoxyphenyl)methylsulfanyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylate
CID 46101853

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one (CID 18919218) is 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one is CCn1c(SCc2ccc(C(=O)c3ccc(C(F)(F)F)cc3)cc2)nc2cccc(C)c2c1=O.
What is the InChIKey of 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
The InChIKey is ZRLBFUADLYUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2S/c1-3-31-24(33)22-16(2)5-4-6-21(22)30-25(31)34-15-17-7-9-18(10-8-17)23(32)19-11-13-20(14-12-19)26(27,28)29/h4-14H,3,15H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one?
3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one has a molecular weight of 482.53 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-2-[[4-[4-(trifluoromethyl)benzoyl]phenyl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 18919218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).