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

C15H16F3N3O2S — CID 9308123

IUPAC(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H16F3N3O2S/c1-9(12(22)19-7-8-23-2)24-13-10-5-3-4-6-11(10)20-14(21-13)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,22)/t9-/m0/s1
InChIKeyUDQMEFTYBWRUDE-VIFPVBQESA-N
MW359.37 g/mol
LogP2.89
Rot. Bonds6

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

(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 9308123) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID9308123
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESCOCCNC(=O)[C@H](C)Sc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C15H16F3N3O2S/c1-9(12(22)19-7-8-23-2)24-13-10-5-3-4-6-11(10)20-14(21-13)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,22)/t9-/m0/s1
InChIKeyUDQMEFTYBWRUDE-VIFPVBQESA-N
XLogP2.89
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
N-(1-phenylethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 46815815
(2R)-N-(2,6-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308147
N-(4-ethoxyphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 43015451
(2S)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41131795
N-naphthalen-2-yl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 18291106
N-(4-bromo-2-fluorophenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 24500335
(2S)-N-(2-methoxyethyl)-2-(4-phenylphthalazin-1-yl)sulfanylpropanamide
CID 8740845
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022
methyl 5-[(1S)-1-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethyl]furan-2-carboxylate
CID 39067872
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41080940

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 9308123) is (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is COCCNC(=O)[C@H](C)Sc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is UDQMEFTYBWRUDE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-9(12(22)19-7-8-23-2)24-13-10-5-3-4-6-11(10)20-14(21-13)15(16,17)18/h3-6,9H,7-8H2,1-2H3,(H,19,22)/t9-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 359.37 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 9308123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).