(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one

C23H21NO3S — CID 55661641

IUPAC(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C23H21NO3S/c1-28(26,27)20-12-13-22-19(16-20)9-5-15-24(22)23(25)14-11-18-8-4-7-17-6-2-3-10-21(17)18/h2-4,6-8,10-14,16H,5,9,15H2,1H3/b14-11+
InChIKeyCIEHHQQJPYRTQQ-SDNWHVSQSA-N
MW391.49 g/mol
LogP4.24
Rot. Bonds3

About (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 55661641) has the molecular formula C23H21NO3S and a molecular weight of 391.49 g/mol. Its IUPAC name is (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID55661641
Molecular FormulaC23H21NO3S
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1cccc2ccccc12
InChIInChI=1S/C23H21NO3S/c1-28(26,27)20-12-13-22-19(16-20)9-5-15-24(22)23(25)14-11-18-8-4-7-17-6-2-3-10-21(17)18/h2-4,6-8,10-14,16H,5,9,15H2,1H3/b14-11+
InChIKeyCIEHHQQJPYRTQQ-SDNWHVSQSA-N
XLogP4.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 60530125
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872525
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872656
6-methylsulfonyl-1-(naphthalen-1-ylmethyl)-3,4-dihydro-2H-quinoline
CID 71844826
(2-methylquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 60530096
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 26466074
2-[2-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 55661378
N,N-diethyl-1-(3-methylsulfonylbenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435425
N-[3-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 55872402
(3-hydroxyquinolin-4-yl)-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71911434

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one (CID 55661641) is (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one is CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)/C=C/c1cccc2ccccc12.
What is the InChIKey of (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is CIEHHQQJPYRTQQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H21NO3S/c1-28(26,27)20-12-13-22-19(16-20)9-5-15-24(22)23(25)14-11-18-8-4-7-17-6-2-3-10-21(17)18/h2-4,6-8,10-14,16H,5,9,15H2,1H3/b14-11+.
What are the key properties of (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 391.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 55661641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).