benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate

C24H19F3N2O3S — CID 90051451

IUPACbenzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate
SMILESO=C(N[C@H]1Cc2cc(Oc3cccc(C(F)(F)F)c3)ccc2NC1=S)OCc1ccccc1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(33)28-20)29-23(30)31-14-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyUVRKGBFQTWLCHD-NRFANRHFSA-N
MW472.49 g/mol
LogP6.09
Rot. Bonds5

About benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate

benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate (PubChem CID 90051451) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate
PubChem CID90051451
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Namebenzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate
SMILESO=C(N[C@H]1Cc2cc(Oc3cccc(C(F)(F)F)c3)ccc2NC1=S)OCc1ccccc1
InChIInChI=1S/C24H19F3N2O3S/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(33)28-20)29-23(30)31-14-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,28,33)(H,29,30)/t21-/m0/s1
InChIKeyUVRKGBFQTWLCHD-NRFANRHFSA-N
XLogP6.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-(3-methoxyphenoxy)-2-sulfanylidene-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 123689220
3-amino-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-2-one
CID 123282552
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
benzyl N-[3-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazolidin-4-yl]carbamate
CID 134062316
benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 102457906
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
benzyl N-[(4S)-3-oxo-1,2,4,5-tetrahydro-2-benzazepin-4-yl]carbamate
CID 163242520
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate (CID 90051451) is benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate is O=C(N[C@H]1Cc2cc(Oc3cccc(C(F)(F)F)c3)ccc2NC1=S)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate?
The InChIKey is UVRKGBFQTWLCHD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c25-24(26,27)17-7-4-8-18(13-17)32-19-9-10-20-16(11-19)12-21(22(33)28-20)29-23(30)31-14-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,28,33)(H,29,30)/t21-/m0/s1.
What are the key properties of benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate?
benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate has a molecular weight of 472.49 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate is sourced from PubChem (CID 90051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).