(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one

C19H15NOS — CID 55353447

IUPAC(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIInChI=1S/C19H15NOS/c1-22-17-8-6-15(7-9-17)19(21)11-5-14-4-10-18-16(13-14)3-2-12-20-18/h2-13H,1H3/b11-5+
InChIKeyHSIFZXWLEQGBBN-VZUCSPMQSA-N
MW305.40 g/mol
LogP4.85
Rot. Bonds4

About (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one

(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one (PubChem CID 55353447) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
PubChem CID55353447
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1
InChIInChI=1S/C19H15NOS/c1-22-17-8-6-15(7-9-17)19(21)11-5-14-4-10-18-16(13-14)3-2-12-20-18/h2-13H,1H3/b11-5+
InChIKeyHSIFZXWLEQGBBN-VZUCSPMQSA-N
XLogP4.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.85
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)-1-phenyl-3-quinolin-6-ylprop-2-en-1-one
CID 13382828
(E)-1-(3-chlorophenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353592
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
CID 166234448
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
(E)-N-methyl-3-quinolin-6-ylprop-2-enamide
CID 143759585
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
6-[(E)-2-quinolin-6-ylethenyl]quinoline
CID 23251154
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one (CID 55353447) is (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc3ncccc3c2)cc1.
What is the InChIKey of (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one?
The InChIKey is HSIFZXWLEQGBBN-VZUCSPMQSA-N. The full InChI is InChI=1S/C19H15NOS/c1-22-17-8-6-15(7-9-17)19(21)11-5-14-4-10-18-16(13-14)3-2-12-20-18/h2-13H,1H3/b11-5+.
What are the key properties of (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one?
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one has a molecular weight of 305.40 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one is sourced from PubChem (CID 55353447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).