(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

C16H16F3N3O3S2 — CID 27976022

IUPAC(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F3N3O3S2/c1-9(13(23)20-10-6-7-27(24,25)8-10)26-14-11-4-2-3-5-12(11)21-15(22-14)16(17,18)19/h2-5,9-10H,6-8H2,1H3,(H,20,23)/t9-,10+/m0/s1
InChIKeySTXUXAMAKAUGFJ-VHSXEESVSA-N
MW419.45 g/mol
LogP2.43
Rot. Bonds4

About (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (PubChem CID 27976022) has the molecular formula C16H16F3N3O3S2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
PubChem CID27976022
Molecular FormulaC16H16F3N3O3S2
Molecular Weight419.45 g/mol
Exact Mass419.06
IUPAC Name(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H16F3N3O3S2/c1-9(13(23)20-10-6-7-27(24,25)8-10)26-14-11-4-2-3-5-12(11)21-15(22-14)16(17,18)19/h2-5,9-10H,6-8H2,1H3,(H,20,23)/t9-,10+/m0/s1
InChIKeySTXUXAMAKAUGFJ-VHSXEESVSA-N
XLogP2.43
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
CID 38640155
(2S)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanoic acid
CID 39787773
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 41080940
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
(2S)-N-(2-methoxyethyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308123
(2S)-N-(2,4-dimethylphenyl)-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 9308126
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-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 41252869
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738844

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide (CID 27976022) is (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
The InChIKey is STXUXAMAKAUGFJ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H16F3N3O3S2/c1-9(13(23)20-10-6-7-27(24,25)8-10)26-14-11-4-2-3-5-12(11)21-15(22-14)16(17,18)19/h2-5,9-10H,6-8H2,1H3,(H,20,23)/t9-,10+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide?
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide has a molecular weight of 419.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 27976022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).