(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C21H19NOS — CID 155546963

IUPAC(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C21H19NOS/c1-14(12-16-8-10-17(24-3)11-9-16)21(23)19-13-15(2)22-20-7-5-4-6-18(19)20/h4-13H,1-3H3/b14-12+
InChIKeyXVPKCFASKVBIBH-WYMLVPIESA-N
MW333.46 g/mol
LogP5.55
Rot. Bonds4

About (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 155546963) has the molecular formula C21H19NOS and a molecular weight of 333.46 g/mol. Its IUPAC name is (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID155546963
Molecular FormulaC21H19NOS
Molecular Weight333.46 g/mol
Exact Mass333.12
IUPAC Name(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1
InChIInChI=1S/C21H19NOS/c1-14(12-16-8-10-17(24-3)11-9-16)21(23)19-13-15(2)22-20-7-5-4-6-18(19)20/h4-13H,1-3H3/b14-12+
InChIKeyXVPKCFASKVBIBH-WYMLVPIESA-N
XLogP5.55
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.55
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 155546963) is (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1.
What is the InChIKey of (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is XVPKCFASKVBIBH-WYMLVPIESA-N. The full InChI is InChI=1S/C21H19NOS/c1-14(12-16-8-10-17(24-3)11-9-16)21(23)19-13-15(2)22-20-7-5-4-6-18(19)20/h4-13H,1-3H3/b14-12+.
What are the key properties of (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 333.46 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(2-methylquinolin-4-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 155546963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).