(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

C22H19NO2S — CID 55771914

IUPAC(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C22H19NO2S/c1-26-21-12-8-18(9-13-21)22(24)14-7-17-5-10-20(11-6-17)25-16-19-4-2-3-15-23-19/h2-15H,16H2,1H3/b14-7+
InChIKeyBQNMBUAZICLWFM-VGOFMYFVSA-N
MW361.47 g/mol
LogP5.28
Rot. Bonds7

About (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 55771914) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
PubChem CID55771914
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one
SMILESCSc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1
InChIInChI=1S/C22H19NO2S/c1-26-21-12-8-18(9-13-21)22(24)14-7-17-5-10-20(11-6-17)25-16-19-4-2-3-15-23-19/h2-15H,16H2,1H3/b14-7+
InChIKeyBQNMBUAZICLWFM-VGOFMYFVSA-N
XLogP5.28
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 55772241
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
N-[2-(4-methylphenyl)sulfanylethyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616514
(E)-N-(4-ethoxyphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55616869
(2-fluorophenyl)methyl (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 97357513
(4-methoxyphenyl)methyl (E)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 98716837
(E)-N-(2-fluorophenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 46547414
[2-(methylamino)-2-oxoethyl] (Z)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoate
CID 94392752
N-propan-2-yl-4-[3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoylamino]benzamide
CID 55864279
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353447
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-N-[3-(hydroxymethyl)pentan-3-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 75433996

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one (CID 55771914) is (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is CSc1ccc(C(=O)/C=C/c2ccc(OCc3ccccn3)cc2)cc1.
What is the InChIKey of (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
The InChIKey is BQNMBUAZICLWFM-VGOFMYFVSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-26-21-12-8-18(9-13-21)22(24)14-7-17-5-10-20(11-6-17)25-16-19-4-2-3-15-23-19/h2-15H,16H2,1H3/b14-7+.
What are the key properties of (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 361.47 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methylsulfanylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 55771914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).