1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone

C19H15NO3S — CID 1228660

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3
InChIKeyWLQLQOARHVMJPU-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.25
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 1228660) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID1228660
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3
InChIKeyWLQLQOARHVMJPU-UHFFFAOYSA-N
XLogP4.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-2-pyridin-2-ylsulfanylethanone
CID 686441
1-(3,4-Dihydroxyphenyl)-2-(4-methyl(2-quinolylthio))ethan-1-one
CID 1083058
(3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(1,3-benzodioxol-5-yl)methanone
CID 1086237
(3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)(3,4-dimethoxyphenyl)methanone
CID 24109216
2-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 698547
Methyl 2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylate
CID 898935
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
Sdccgsbi-0660409.P001
CID 1190196
(3-Amino-6-methyl-4-thiophen-2-ylthieno[2,3-b]pyridin-2-yl)-(1,3-benzodioxol-5-yl)methanone
CID 1961235
1-(2-Benzofuranyl)-2-[(4-methyl-2-quinolinyl)thio]ethanone
CID 2493207
(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 71570810
(E)-3-[3-(4-methoxyphenyl)quinolin-2-yl]-1-thiophen-3-ylprop-2-en-1-one
CID 71570954

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 1228660) is 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is WLQLQOARHVMJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c1-12-8-19(20-15-5-3-2-4-14(12)15)24-10-16(21)13-6-7-17-18(9-13)23-11-22-17/h2-9H,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 337.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 1228660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).