S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate

C19H16F3NO2S — CID 12001119

IUPACS-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate
SMILESCCSC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C19H16F3NO2S/c1-2-26-18(25)15-10-13-9-12(5-8-16(13)23-17(15)24)11-3-6-14(7-4-11)19(20,21)22/h3-9,15H,2,10H2,1H3,(H,23,24)
InChIKeyHIEYYJJYHZGHCO-UHFFFAOYSA-N
MW379.40 g/mol
LogP4.76
Rot. Bonds3

About S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate

S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate (PubChem CID 12001119) has the molecular formula C19H16F3NO2S and a molecular weight of 379.40 g/mol. Its IUPAC name is S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate.

Molecular Properties

Compound NameS-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate
PubChem CID12001119
Molecular FormulaC19H16F3NO2S
Molecular Weight379.40 g/mol
Exact Mass379.09
IUPAC NameS-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate
SMILESCCSC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O
InChIInChI=1S/C19H16F3NO2S/c1-2-26-18(25)15-10-13-9-12(5-8-16(13)23-17(15)24)11-3-6-14(7-4-11)19(20,21)22/h3-9,15H,2,10H2,1H3,(H,23,24)
InChIKeyHIEYYJJYHZGHCO-UHFFFAOYSA-N
XLogP4.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]methyl]benzoic acid
CID 68654364
2-[6-[3-fluoro-4-(trifluoromethyl)phenyl]-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetic acid
CID 68653875
7-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydro-1,4-benzodiazepin-2-one
CID 12001289
3-[7-methoxy-2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-3-yl]propanoic acid
CID 68654029
2-oxo-6-propyl-3,4-dihydro-1H-quinoline-3-carboxylic acid
CID 114553163
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
[6-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-quinolin-3-yl] butanoate
CID 90864804
S-[4-(4-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-3-yl] ethanethioate
CID 14277611
2-ethyl-7-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 118325292
(3S)-3-methyl-7-(trifluoromethyl)-1,5-dihydro-4,1-benzothiazepin-2-one
CID 70074537
2-ethyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 81288373
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 134049503

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate?
The IUPAC name of S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate (CID 12001119) is S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate.
What is the SMILES notation for S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate?
The canonical SMILES for S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate is CCSC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.
What is the InChIKey of S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate?
The InChIKey is HIEYYJJYHZGHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2S/c1-2-26-18(25)15-10-13-9-12(5-8-16(13)23-17(15)24)11-3-6-14(7-4-11)19(20,21)22/h3-9,15H,2,10H2,1H3,(H,23,24).
What are the key properties of S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate?
S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate has a molecular weight of 379.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carbothioate is sourced from PubChem (CID 12001119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).