1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone

C18H13NO3S — CID 976767

IUPAC1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO3S/c20-15(13-5-7-16-17(9-13)22-11-21-16)10-23-18-8-6-12-3-1-2-4-14(12)19-18/h1-9H,10-11H2
InChIKeyRENRJWATKGLJOL-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.94
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone (PubChem CID 976767) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone
PubChem CID976767
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone
SMILESO=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13NO3S/c20-15(13-5-7-16-17(9-13)22-11-21-16)10-23-18-8-6-12-3-1-2-4-14(12)19-18/h1-9H,10-11H2
InChIKeyRENRJWATKGLJOL-UHFFFAOYSA-N
XLogP3.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.94
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
Sdccgsbi-0660409.P001
CID 1190196
1-(1,3-Benzodioxol-5-yl)-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 1228660
9-Methoxy-6-methylsulfanylindeno[1,2-c]quinolin-11-one
CID 52951177
Ethanone, 2-((6-methoxy-2-methyl-4-quinolinyl)thio)-1-phenyl-
CID 855479
Ethyl6-{[(4-methylphenyl)sulfanyl]methyl}[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 4127297
N-(4-acetylphenyl)-2-{[8-(trifluoromethyl)[1,3]dioxolo[4,5-g]quinolin-6-yl]sulfanyl}acetamide
CID 4749818

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone (CID 976767) is 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone is O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone?
The InChIKey is RENRJWATKGLJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c20-15(13-5-7-16-17(9-13)22-11-21-16)10-23-18-8-6-12-3-1-2-4-14(12)19-18/h1-9H,10-11H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-quinolin-2-ylsulfanylethanone has a molecular weight of 323.37 g/mol, XLogP of 3.94, 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-quinolin-2-ylsulfanylethanone is sourced from PubChem (CID 976767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).