methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate

C14H10N2O4S — CID 651585

IUPACmethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C14H10N2O4S/c1-18-13(17)6-21-14-9(5-15)2-8-3-11-12(20-7-19-11)4-10(8)16-14/h2-4H,6-7H2,1H3
InChIKeyOAHFVOHJAPTOMZ-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate

methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 651585) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID651585
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Namemethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C14H10N2O4S/c1-18-13(17)6-21-14-9(5-15)2-8-3-11-12(20-7-19-11)4-10(8)16-14/h2-4H,6-7H2,1H3
InChIKeyOAHFVOHJAPTOMZ-UHFFFAOYSA-N
XLogP2.10
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate with MolForge

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Related Compounds

6-[[2-(4-Morpholinyl)-2-oxoethyl]thio]-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 1450725
3-(6-Benzo[1,3]dioxol-5-yl-3-cyano-4-trifluoromethyl-pyridin-2-ylsulfanyl)-propionic acid ethyl ester
CID 1005424
N-(6-cyano-1,3-benzodioxol-5-yl)-2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetamide
CID 1267226
Ethyl 4-[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 2036055
7-(2-Oxopropylsulfanyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 1433869
6,7-Dimethoxy-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-quinoline-3-carbonitrile
CID 1450753
Ethyl 4-{[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-oxobutanoate
CID 2010722
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid cyclohexyl ester
CID 650077
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 651177
(8-Methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-ylsulfanyl)-acetic acid methyl ester
CID 655508
(3-Cyano-7-ethoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 656128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 651585) is methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is COC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is OAHFVOHJAPTOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c1-18-13(17)6-21-14-9(5-15)2-8-3-11-12(20-7-19-11)4-10(8)16-14/h2-4H,6-7H2,1H3.
What are the key properties of methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 302.31 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 651585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).