N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C20H18F3N3O2S — CID 43015451

IUPACN-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-3-28-14-10-8-13(9-11-14)24-17(27)12(2)29-18-15-6-4-5-7-16(15)25-19(26-18)20(21,22)23/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyJNFOIPWGXAWELF-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.17
Rot. Bonds6

About N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 43015451) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID43015451
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC NameN-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)nc3ccccc23)cc1
InChIInChI=1S/C20H18F3N3O2S/c1-3-28-14-10-8-13(9-11-14)24-17(27)12(2)29-18-15-6-4-5-7-16(15)25-19(26-18)20(21,22)23/h4-12H,3H2,1-2H3,(H,24,27)
InChIKeyJNFOIPWGXAWELF-UHFFFAOYSA-N
XLogP5.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
(2R)-N-(4-acetamidophenyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7133858
(2S)-2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 8726960
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
N-(4-ethoxyphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 18091972
2-(2-methylquinazolin-4-yl)sulfanyl-N-naphthalen-2-ylpropanamide
CID 78452622

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 43015451) is N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is CCOc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)nc3ccccc23)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is JNFOIPWGXAWELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c1-3-28-14-10-8-13(9-11-14)24-17(27)12(2)29-18-15-6-4-5-7-16(15)25-19(26-18)20(21,22)23/h4-12H,3H2,1-2H3,(H,24,27).
What are the key properties of N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 421.44 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 43015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).