2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

C20H18F3N3O2S — CID 112780256

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N3O2S/c1-13(17(27)24-12-20(21,22)23)29-19-25-16-10-6-5-9-15(16)18(28)26(19)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyAZDOANCHKWFLAY-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.60
Rot. Bonds6

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 112780256) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID112780256
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H18F3N3O2S/c1-13(17(27)24-12-20(21,22)23)29-19-25-16-10-6-5-9-15(16)18(28)26(19)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyAZDOANCHKWFLAY-UHFFFAOYSA-N
XLogP3.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 37148615
3-benzyl-2-(1-oxo-1-phenylpropan-2-yl)sulfanylquinazolin-4-one
CID 5131440
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112779482
ethyl 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 2946564
ethyl (2S)-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoate
CID 1414598
2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 51236261
N-(2-methylpropyl)-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylpropanamide
CID 46625010
(2S)-N-(ethylcarbamoyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2639630
(2S)-2-[3-[(2-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 8734793
(2R)-2-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylpropanamide
CID 7227448
(2R)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2618889
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide (CID 112780256) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is CC(Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is AZDOANCHKWFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-13(17(27)24-12-20(21,22)23)29-19-25-16-10-6-5-9-15(16)18(28)26(19)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,24,27).
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 421.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 112780256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).