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

C18H17N3O4S — CID 646901

IUPAC2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3
InChIInChI=1S/C18H17N3O4S/c1-3-11-5-12-6-14-15(24-9-23-14)7-13(12)19-18(11)26-8-17(22)20-16-4-10(2)25-21-16/h4-7H,3,8-9H2,1-2H3,(H,20,21,22)
InChIKeyXXLKWSHUBUSAPU-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.55
Rot. Bonds5

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

2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 646901) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID646901
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3
InChIInChI=1S/C18H17N3O4S/c1-3-11-5-12-6-14-15(24-9-23-14)7-13(12)19-18(11)26-8-17(22)20-16-4-10(2)25-21-16/h4-7H,3,8-9H2,1-2H3,(H,20,21,22)
InChIKeyXXLKWSHUBUSAPU-UHFFFAOYSA-N
XLogP3.55
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 646901) is 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is CCc1cc2cc3c(cc2nc1SCC(=O)Nc1cc(C)on1)OCO3.
What is the InChIKey of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is XXLKWSHUBUSAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-11-5-12-6-14-15(24-9-23-14)7-13(12)19-18(11)26-8-17(22)20-16-4-10(2)25-21-16/h4-7H,3,8-9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 371.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 646901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).