7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C13H13NO4S — CID 2941179

IUPAC7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCc1c(SCCO)c(=O)[nH]c2cc3c(cc12)OCO3
InChIInChI=1S/C13H13NO4S/c1-7-8-4-10-11(18-6-17-10)5-9(8)14-13(16)12(7)19-3-2-15/h4-5,15H,2-3,6H2,1H3,(H,14,16)
InChIKeyBKSRQIVJSSRBNN-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.65
Rot. Bonds3

About 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 2941179) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID2941179
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCc1c(SCCO)c(=O)[nH]c2cc3c(cc12)OCO3
InChIInChI=1S/C13H13NO4S/c1-7-8-4-10-11(18-6-17-10)5-9(8)14-13(16)12(7)19-3-2-15/h4-5,15H,2-3,6H2,1H3,(H,14,16)
InChIKeyBKSRQIVJSSRBNN-UHFFFAOYSA-N
XLogP1.65
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-(butylthio)-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
CID 2942078
N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide
CID 71758655
6-Methyl[1,3]dioxolo[4,5-H]quinolin-8(9h)-One
CID 42618026
N-1,3-benzodioxol-5-yl-2-[(4-methylbenzyl)thio]acetamide
CID 976484
N-Benzo[1,3]dioxol-5-yl-2-benzylsulfanyl-propionamide
CID 2897529
N-(1,3-benzodioxol-5-yl)-2-[(1-ethyl-2-oxo-4-quinolinyl)thio]acetamide
CID 3242817
N-1,3-benzodioxol-5-yl-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
CID 3244830
8-(3,4,5-trimethoxyphenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 71770293
Methyl ({2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)acetate
CID 662964
N-1,3-benzodioxol-5-yl-2-(benzylthio)acetamide
CID 815949
6-Oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
CID 3145231
8-(2-methoxyphenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 71770036

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 2941179) is 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is Cc1c(SCCO)c(=O)[nH]c2cc3c(cc12)OCO3.
What is the InChIKey of 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is BKSRQIVJSSRBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-8-4-10-11(18-6-17-10)5-9(8)14-13(16)12(7)19-3-2-15/h4-5,15H,2-3,6H2,1H3,(H,14,16).
What are the key properties of 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 279.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethylsulfanyl)-8-methyl-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 2941179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).