3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide

C19H16F3N3O2S — CID 137278290

IUPAC3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-28-15-8-4-3-7-14(15)24-17(26)10-9-16-23-13-6-2-1-5-12(13)18(27)25-16/h1-8H,9-11H2,(H,24,26)(H,23,25,27)
InChIKeyUVMPWBGVAMOLLX-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.15
Rot. Bonds6

About 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide

3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide (PubChem CID 137278290) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
PubChem CID137278290
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1SCC(F)(F)F
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-28-15-8-4-3-7-14(15)24-17(26)10-9-16-23-13-6-2-1-5-12(13)18(27)25-16/h1-8H,9-11H2,(H,24,26)(H,23,25,27)
InChIKeyUVMPWBGVAMOLLX-UHFFFAOYSA-N
XLogP4.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137299581
N-benzhydryl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135724863
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135767542
N-[2-(2-chlorophenoxy)phenyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137284840
N-(1H-benzimidazol-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135830175
3-(4-oxo-3H-quinazolin-2-yl)-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 167823788
N-(3-hydroxy-2-pyridinyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711256
3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide
CID 135566841
N-(2-methylbutan-2-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135522437
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide (CID 137278290) is 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The canonical SMILES for 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1SCC(F)(F)F.
What is the InChIKey of 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
The InChIKey is UVMPWBGVAMOLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-19(21,22)11-28-15-8-4-3-7-14(15)24-17(26)10-9-16-23-13-6-2-1-5-12(13)18(27)25-16/h1-8H,9-11H2,(H,24,26)(H,23,25,27).
What are the key properties of 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide?
3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide has a molecular weight of 407.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3H-quinazolin-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide is sourced from PubChem (CID 137278290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).