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

C15H12N2O4S — CID 649622

IUPACethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C15H12N2O4S/c1-2-19-14(18)7-22-15-10(6-16)3-9-4-12-13(21-8-20-12)5-11(9)17-15/h3-5H,2,7-8H2,1H3
InChIKeyKWLOBDLCNSIITM-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.49
Rot. Bonds4

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

ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 649622) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID649622
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Nameethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C15H12N2O4S/c1-2-19-14(18)7-22-15-10(6-16)3-9-4-12-13(21-8-20-12)5-11(9)17-15/h3-5H,2,7-8H2,1H3
InChIKeyKWLOBDLCNSIITM-UHFFFAOYSA-N
XLogP2.49
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 649622) is ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is KWLOBDLCNSIITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-2-19-14(18)7-22-15-10(6-16)3-9-4-12-13(21-8-20-12)5-11(9)17-15/h3-5H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 316.34 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 649622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).