6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one

C21H23NO3S — CID 158026793

IUPAC6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one
SMILESC=CCN1C(=O)CCc2cc(CS(=O)(=O)Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H23NO3S/c1-3-12-22-20-10-8-18(13-19(20)9-11-21(22)23)15-26(24,25)14-17-6-4-16(2)5-7-17/h3-8,10,13H,1,9,11-12,14-15H2,2H3
InChIKeyILRZEJOQTIDRGA-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.58
Rot. Bonds6

About 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one

6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one (PubChem CID 158026793) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one
PubChem CID158026793
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one
SMILESC=CCN1C(=O)CCc2cc(CS(=O)(=O)Cc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H23NO3S/c1-3-12-22-20-10-8-18(13-19(20)9-11-21(22)23)15-26(24,25)14-17-6-4-16(2)5-7-17/h3-8,10,13H,1,9,11-12,14-15H2,2H3
InChIKeyILRZEJOQTIDRGA-UHFFFAOYSA-N
XLogP3.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-6-[(3-methylphenyl)methylsulfonylmethyl]-3,4-dihydroquinolin-2-one
CID 159745597
2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
CID 117099630
1-ethyl-6-[hydroxy-(4-methylphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 82173929
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-6-methyl-3,4-dihydroquinolin-2-one
CID 123588520
1-(4-tert-butylphenyl)-N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]methanesulfonamide
CID 138673310
1-(4-cyclopropylphenyl)-N-[(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)methyl]methanesulfonamide
CID 138673290
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(3-methylphenyl)methanesulfonamide
CID 40889537
N-(1-ethyl-2-oxo-3,4-dihydroquinolin-6-yl)-1-(4-fluorophenyl)methanesulfonamide
CID 40889539
N-[1-(2-cyclopropylcyclopropyl)-2-oxo-3,4-dihydroquinolin-6-yl]-1-(4-methylphenyl)methanesulfonamide
CID 122457011
6-[3-(4-phenylpiperidin-1-yl)propanoyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 13120830
6-(aminomethyl)-1-(sulfanylmethyl)-3,4-dihydroquinolin-2-one
CID 115227916
6-[3-(4-hydroxy-2-methyloxan-2-yl)phenyl]sulfanyl-1-prop-2-enyl-3,4-dihydroquinolin-2-one
CID 22413790

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one (CID 158026793) is 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one is C=CCN1C(=O)CCc2cc(CS(=O)(=O)Cc3ccc(C)cc3)ccc21.
What is the InChIKey of 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
The InChIKey is ILRZEJOQTIDRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-12-22-20-10-8-18(13-19(20)9-11-21(22)23)15-26(24,25)14-17-6-4-16(2)5-7-17/h3-8,10,13H,1,9,11-12,14-15H2,2H3.
What are the key properties of 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one?
6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one has a molecular weight of 369.49 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)methylsulfonylmethyl]-1-prop-2-enyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 158026793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).