(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride

C19H16ClNOS — CID 166234448

IUPAC(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
SMILESCSc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1.Cl
InChIInChI=1S/C19H15NOS.ClH/c1-22-18-7-5-15(6-8-18)19(21)9-3-14-2-4-17-13-20-11-10-16(17)12-14;/h2-13H,1H3;1H/b9-3+;
InChIKeyPCRLJOXIIQTORU-JSGFVSQVSA-N
MW341.86 g/mol
LogP5.27
Rot. Bonds4

About (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride

(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride (PubChem CID 166234448) has the molecular formula C19H16ClNOS and a molecular weight of 341.86 g/mol. Its IUPAC name is (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
PubChem CID166234448
Molecular FormulaC19H16ClNOS
Molecular Weight341.86 g/mol
Exact Mass341.06
IUPAC Name(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
SMILESCSc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1.Cl
InChIInChI=1S/C19H15NOS.ClH/c1-22-18-7-5-15(6-8-18)19(21)9-3-14-2-4-17-13-20-11-10-16(17)12-14;/h2-13H,1H3;1H/b9-3+;
InChIKeyPCRLJOXIIQTORU-JSGFVSQVSA-N
XLogP5.27
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 55.27
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)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
(E)-1-(4-methylsulfanylphenyl)-3-quinolin-6-ylprop-2-en-1-one
CID 55353447
(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
3-(3-chloro-4-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 75268565
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
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
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192

Frequently Asked Questions

What is the IUPAC name of (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride (CID 166234448) is (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride is CSc1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1.Cl.
What is the InChIKey of (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is PCRLJOXIIQTORU-JSGFVSQVSA-N. The full InChI is InChI=1S/C19H15NOS.ClH/c1-22-18-7-5-15(6-8-18)19(21)9-3-14-2-4-17-13-20-11-10-16(17)12-14;/h2-13H,1H3;1H/b9-3+;.
What are the key properties of (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride?
(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 341.86 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 166234448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).