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

C16H14N2O4S — CID 1450739

IUPACpropan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C16H14N2O4S/c1-9(2)22-15(19)7-23-16-11(6-17)3-10-4-13-14(21-8-20-13)5-12(10)18-16/h3-5,9H,7-8H2,1-2H3
InChIKeyJQGRFEXKKGQFJN-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.88
Rot. Bonds4

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

propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 1450739) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID1450739
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Namepropan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C16H14N2O4S/c1-9(2)22-15(19)7-23-16-11(6-17)3-10-4-13-14(21-8-20-13)5-12(10)18-16/h3-5,9H,7-8H2,1-2H3
InChIKeyJQGRFEXKKGQFJN-UHFFFAOYSA-N
XLogP2.88
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

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
(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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 1450739) is propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is CC(C)OC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is JQGRFEXKKGQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-9(2)22-15(19)7-23-16-11(6-17)3-10-4-13-14(21-8-20-13)5-12(10)18-16/h3-5,9H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 330.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 1450739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).