1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C18H15F3N2O3S — CID 112759440

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)13-7-8-16(15(10-13)23(25)26)27-11-17(24)22-9-3-5-12-4-1-2-6-14(12)22/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyWOGZDZFXAXLJPE-UHFFFAOYSA-N
MW396.39 g/mol
LogP4.69
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 112759440) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID112759440
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCc2ccccc21
InChIInChI=1S/C18H15F3N2O3S/c19-18(20,21)13-7-8-16(15(10-13)23(25)26)27-11-17(24)22-9-3-5-12-4-1-2-6-14(12)22/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyWOGZDZFXAXLJPE-UHFFFAOYSA-N
XLogP4.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26911051
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 4885391
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678688
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
1-(2,3-dihydroindol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethanone
CID 134017012
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 112759440) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is WOGZDZFXAXLJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c19-18(20,21)13-7-8-16(15(10-13)23(25)26)27-11-17(24)22-9-3-5-12-4-1-2-6-14(12)22/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 396.39 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 112759440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).