(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

C15H11F3N2O3S — CID 47047046

IUPAC(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1csc([N+](=O)[O-])c1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)11-3-4-12-9(6-11)2-1-5-19(12)14(21)10-7-13(20(22)23)24-8-10/h3-4,6-8H,1-2,5H2
InChIKeyOYOGFHNFSUPIRP-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.27
Rot. Bonds2

About (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone

(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 47047046) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID47047046
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1csc([N+](=O)[O-])c1)N1CCCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H11F3N2O3S/c16-15(17,18)11-3-4-12-9(6-11)2-1-5-19(12)14(21)10-7-13(20(22)23)24-8-10/h3-4,6-8H,1-2,5H2
InChIKeyOYOGFHNFSUPIRP-UHFFFAOYSA-N
XLogP4.27
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.27
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

thiophen-3-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31843246
(4-fluorophenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31839765
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
(3-methoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840032
(5-chlorothiophen-2-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840933
1-[[4-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 31843433
(5-nitrothiophen-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 46489239
N-propan-2-yl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31845243
1-benzofuran-2-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31841014
[6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinolin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58182297
2-methyl-N-[3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 55670463
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338

Frequently Asked Questions

What is the IUPAC name of (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 47047046) is (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(c1csc([N+](=O)[O-])c1)N1CCCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is OYOGFHNFSUPIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c16-15(17,18)11-3-4-12-9(6-11)2-1-5-19(12)14(21)10-7-13(20(22)23)24-8-10/h3-4,6-8H,1-2,5H2.
What are the key properties of (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone?
(5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 356.33 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitrothiophen-3-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 47047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).