[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C21H19BrFNO5S — CID 46811217

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)/C=C/c3cc(Br)ccc3F)ccc21
InChIInChI=1S/C21H19BrFNO5S/c1-30(27,28)24-10-2-3-15-11-16(4-8-19(15)24)20(25)13-29-21(26)9-5-14-12-17(22)6-7-18(14)23/h4-9,11-12H,2-3,10,13H2,1H3/b9-5+
InChIKeyHQJKHBZTPRIQST-WEVVVXLNSA-N
MW496.35 g/mol
LogP3.74
Rot. Bonds6

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 46811217) has the molecular formula C21H19BrFNO5S and a molecular weight of 496.35 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID46811217
Molecular FormulaC21H19BrFNO5S
Molecular Weight496.35 g/mol
Exact Mass495.02
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)/C=C/c3cc(Br)ccc3F)ccc21
InChIInChI=1S/C21H19BrFNO5S/c1-30(27,28)24-10-2-3-15-11-16(4-8-19(15)24)20(25)13-29-21(26)9-5-14-12-17(22)6-7-18(14)23/h4-9,11-12H,2-3,10,13H2,1H3/b9-5+
InChIKeyHQJKHBZTPRIQST-WEVVVXLNSA-N
XLogP3.74
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517688
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 39811645
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 8-fluoroquinoline-3-carboxylate
CID 167881291
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55365854
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650782
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 29389236
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 37238543

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 46811217) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)/C=C/c3cc(Br)ccc3F)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is HQJKHBZTPRIQST-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H19BrFNO5S/c1-30(27,28)24-10-2-3-15-11-16(4-8-19(15)24)20(25)13-29-21(26)9-5-14-12-17(22)6-7-18(14)23/h4-9,11-12H,2-3,10,13H2,1H3/b9-5+.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 496.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46811217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).