2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide

C18H20N2O2S — CID 90008118

IUPAC2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1
InChIInChI=1S/C18H20N2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21)
InChIKeyZZXLGPONYSOLKU-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.12
Rot. Bonds6

About 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide

2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide (PubChem CID 90008118) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
PubChem CID90008118
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
SMILESC#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1
InChIInChI=1S/C18H20N2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21)
InChIKeyZZXLGPONYSOLKU-UHFFFAOYSA-N
XLogP3.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The IUPAC name of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide (CID 90008118) is 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide.
What is the SMILES notation for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The canonical SMILES for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide is C#Cc1cnc2c(C)cc(OC(SC)C(=O)NCCC)cc2c1.
What is the InChIKey of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
The InChIKey is ZZXLGPONYSOLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-5-7-19-17(21)18(23-4)22-15-8-12(3)16-14(10-15)9-13(6-2)11-20-16/h2,8-11,18H,5,7H2,1,3-4H3,(H,19,21).
What are the key properties of 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide?
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide has a molecular weight of 328.44 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide is sourced from PubChem (CID 90008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).