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

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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).