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

C19H18N2O4S — CID 650077

IUPACcyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3
InChIInChI=1S/C19H18N2O4S/c20-9-13-6-12-7-16-17(24-11-23-16)8-15(12)21-19(13)26-10-18(22)25-14-4-2-1-3-5-14/h6-8,14H,1-5,10-11H2
InChIKeyXABIAOHIJHWXCN-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.80
Rot. Bonds4

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

cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 650077) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID650077
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Namecyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESN#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3
InChIInChI=1S/C19H18N2O4S/c20-9-13-6-12-7-16-17(24-11-23-16)8-15(12)21-19(13)26-10-18(22)25-14-4-2-1-3-5-14/h6-8,14H,1-5,10-11H2
InChIKeyXABIAOHIJHWXCN-UHFFFAOYSA-N
XLogP3.80
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclohexyl 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
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid ethyl ester
CID 651177
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester
CID 651585
(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
(3-Cyano-7-methoxy-quinolin-2-ylsulfanyl)-acetic acid methyl ester
CID 656385

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 650077) is cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is N#Cc1cc2cc3c(cc2nc1SCC(=O)OC1CCCCC1)OCO3.
What is the InChIKey of cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is XABIAOHIJHWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-9-13-6-12-7-16-17(24-11-23-16)8-15(12)21-19(13)26-10-18(22)25-14-4-2-1-3-5-14/h6-8,14H,1-5,10-11H2.
What are the key properties of cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 370.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 650077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).