1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone

C19H15NO3S — CID 977039

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15NO3S/c21-16(14-5-7-17-18(11-14)23-10-9-22-17)12-24-19-8-6-13-3-1-2-4-15(13)20-19/h1-8,11H,9-10,12H2
InChIKeyZBLXUZHRQHLRCO-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.98
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 977039) has the molecular formula C19H15NO3S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone
PubChem CID977039
Molecular FormulaC19H15NO3S
Molecular Weight337.40 g/mol
Exact Mass337.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H15NO3S/c21-16(14-5-7-17-18(11-14)23-10-9-22-17)12-24-19-8-6-13-3-1-2-4-15(13)20-19/h1-8,11H,9-10,12H2
InChIKeyZBLXUZHRQHLRCO-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-Dihydroxyphenyl)-2-(4-methyl(2-quinolylthio))ethan-1-one
CID 1083058
1-(1,3-Benzodioxol-5-yl)-2-(2-quinolinylthio)ethanone
CID 976767
7-(3-Methoxy-benzylsulfanyl)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
CID 1171995
Sdccgsbi-0660409.P001
CID 1190196
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
2-[(3-Methoxybenzyl)sulfanyl]-3-quinolinecarbaldehyde
CID 1481616
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(2-ethyl-quinazolin-4-ylsulfanyl)-ethanone
CID 3192187
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[(4-ethoxyphenyl)sulfanyl]quinoline-4-carboxamide
CID 4074991
4-(8-Methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-ylsulfanylmethyl)-benzoic acid
CID 1171981
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[[2-(phenylmethyl)-4-quinazolinyl]thio]ethanone
CID 1442560
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4882471
(E)-1-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)quinolin-2-yl]prop-2-en-1-one
CID 71571246

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone (CID 977039) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is ZBLXUZHRQHLRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S/c21-16(14-5-7-17-18(11-14)23-10-9-22-17)12-24-19-8-6-13-3-1-2-4-15(13)20-19/h1-8,11H,9-10,12H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 337.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 977039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).