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

C15H15NO4S — CID 859502

IUPACethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIInChI=1S/C15H15NO4S/c1-3-18-14(17)7-21-15-9(2)4-10-5-12-13(20-8-19-12)6-11(10)16-15/h4-6H,3,7-8H2,1-2H3
InChIKeyISWKFARQHOIYJT-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.93
Rot. Bonds4

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

ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 859502) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID859502
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Nameethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3
InChIInChI=1S/C15H15NO4S/c1-3-18-14(17)7-21-15-9(2)4-10-5-12-13(20-8-19-12)6-11(10)16-15/h4-6H,3,7-8H2,1-2H3
InChIKeyISWKFARQHOIYJT-UHFFFAOYSA-N
XLogP2.93
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 859502) is ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is CCOC(=O)CSc1nc2cc3c(cc2cc1C)OCO3.
What is the InChIKey of ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is ISWKFARQHOIYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-3-18-14(17)7-21-15-9(2)4-10-5-12-13(20-8-19-12)6-11(10)16-15/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 305.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 859502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).