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

C16H17NO4S — CID 859504

IUPACpropan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIInChI=1S/C16H17NO4S/c1-9(2)21-15(18)7-22-16-10(3)4-11-5-13-14(20-8-19-13)6-12(11)17-16/h4-6,9H,7-8H2,1-3H3
InChIKeyKDMBIFSOZHXFTO-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.32
Rot. Bonds4

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

propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 859504) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID859504
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Namepropan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIInChI=1S/C16H17NO4S/c1-9(2)21-15(18)7-22-16-10(3)4-11-5-13-14(20-8-19-13)6-12(11)17-16/h4-6,9H,7-8H2,1-3H3
InChIKeyKDMBIFSOZHXFTO-UHFFFAOYSA-N
XLogP3.32
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 859504) is propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is Cc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3.
What is the InChIKey of propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is KDMBIFSOZHXFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-9(2)21-15(18)7-22-16-10(3)4-11-5-13-14(20-8-19-13)6-12(11)17-16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 319.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 859504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).