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

C17H17F3N2O3S2 — CID 38640155

IUPAC(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1cc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17F3N2O3S2/c1-10(16(23)21-11-6-7-27(24,25)9-11)26-14-8-15(17(18,19)20)22-13-5-3-2-4-12(13)14/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyIGEWCLFJFRBFKE-GHMZBOCLSA-N
MW418.46 g/mol
LogP3.04
Rot. Bonds4

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

(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide (PubChem CID 38640155) has the molecular formula C17H17F3N2O3S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
PubChem CID38640155
Molecular FormulaC17H17F3N2O3S2
Molecular Weight418.46 g/mol
Exact Mass418.06
IUPAC Name(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1cc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H17F3N2O3S2/c1-10(16(23)21-11-6-7-27(24,25)9-11)26-14-8-15(17(18,19)20)22-13-5-3-2-4-12(13)14/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,23)/t10-,11-/m1/s1
InChIKeyIGEWCLFJFRBFKE-GHMZBOCLSA-N
XLogP3.04
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylpropanamide
CID 27976022
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24579333
2-(2,5-difluorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)propanamide
CID 24500088
(2R)-2-(2,4-difluorophenyl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 8975098
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8975081
(2S)-2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 25324921
(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
N-(1,1-dioxothiolan-3-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 56725382
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937353
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8954000
2-methyl-N-[4-[methyl-[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]propanamide
CID 167099516

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide (CID 38640155) is (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide is C[C@@H](Sc1cc(C(F)(F)F)nc2ccccc12)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide?
The InChIKey is IGEWCLFJFRBFKE-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H17F3N2O3S2/c1-10(16(23)21-11-6-7-27(24,25)9-11)26-14-8-15(17(18,19)20)22-13-5-3-2-4-12(13)14/h2-5,8,10-11H,6-7,9H2,1H3,(H,21,23)/t10-,11-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide?
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide has a molecular weight of 418.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 38640155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).