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

C17H19NO4S — CID 855567

IUPACpropan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIInChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3
InChIKeyGOYFBQRTUYKEQN-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.57
Rot. Bonds5

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

propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (PubChem CID 855567) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
PubChem CID855567
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namepropan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3
InChIInChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3
InChIKeyGOYFBQRTUYKEQN-UHFFFAOYSA-N
XLogP3.57
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.57
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-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate (CID 855567) is propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is CCc1cc2cc3c(cc2nc1SCC(=O)OC(C)C)OCO3.
What is the InChIKey of propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
The InChIKey is GOYFBQRTUYKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-11-5-12-6-14-15(21-9-20-14)7-13(12)18-17(11)23-8-16(19)22-10(2)3/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate?
propan-2-yl 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate has a molecular weight of 333.41 g/mol, XLogP of 3.57, 5 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-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetate is sourced from PubChem (CID 855567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).