2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C18H22F3NO4S — CID 154072011

IUPAC2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](OC(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OCCSC
InChIInChI=1S/C18H22F3NO4S/c1-4-13-10-16(26-11(2)23)14-9-12(18(19,20)21)5-6-15(14)22(13)17(24)25-7-8-27-3/h5-6,9,13,16H,4,7-8,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyDWLYXWVCTXLGGU-CJNGLKHVSA-N
MW405.44 g/mol
LogP4.80
Rot. Bonds5

About 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 154072011) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID154072011
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC[C@@H]1C[C@H](OC(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OCCSC
InChIInChI=1S/C18H22F3NO4S/c1-4-13-10-16(26-11(2)23)14-9-12(18(19,20)21)5-6-15(14)22(13)17(24)25-7-8-27-3/h5-6,9,13,16H,4,7-8,10H2,1-3H3/t13-,16+/m1/s1
InChIKeyDWLYXWVCTXLGGU-CJNGLKHVSA-N
XLogP4.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11614115
ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 90894948
2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671
ethyl (2S,4S)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-cyanomethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154104053
ethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 15524249
ethyl (2R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11180475
ethyl 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(trideuteriomethoxycarbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 171035449
ethyl (2R,4R)-4-[(R)-[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 58656567
2-hydroxyethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11758507
2-methylpropyl (2R,4R)-4-[(R)-amino-[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 11706828

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 154072011) is 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC[C@@H]1C[C@H](OC(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OCCSC.
What is the InChIKey of 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is DWLYXWVCTXLGGU-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-4-13-10-16(26-11(2)23)14-9-12(18(19,20)21)5-6-15(14)22(13)17(24)25-7-8-27-3/h5-6,9,13,16H,4,7-8,10H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 154072011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).