2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide

C18H19FN2O2S — CID 59565282

IUPAC2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide
SMILESC#Cc1cnc2c(C)c(F)c(OC(SC)C(=O)NC(C)C)cc2c1
InChIInChI=1S/C18H19FN2O2S/c1-6-12-7-13-8-14(15(19)11(4)16(13)20-9-12)23-18(24-5)17(22)21-10(2)3/h1,7-10,18H,2-5H3,(H,21,22)
InChIKeyUBRBTQZHULRPAY-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.26
Rot. Bonds5

About 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide

2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide (PubChem CID 59565282) has the molecular formula C18H19FN2O2S and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide
PubChem CID59565282
Molecular FormulaC18H19FN2O2S
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide
SMILESC#Cc1cnc2c(C)c(F)c(OC(SC)C(=O)NC(C)C)cc2c1
InChIInChI=1S/C18H19FN2O2S/c1-6-12-7-13-8-14(15(19)11(4)16(13)20-9-12)23-18(24-5)17(22)21-10(2)3/h1,7-10,18H,2-5H3,(H,21,22)
InChIKeyUBRBTQZHULRPAY-UHFFFAOYSA-N
XLogP3.26
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.26
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-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide (CID 59565282) is 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide is C#Cc1cnc2c(C)c(F)c(OC(SC)C(=O)NC(C)C)cc2c1.
What is the InChIKey of 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide?
The InChIKey is UBRBTQZHULRPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2S/c1-6-12-7-13-8-14(15(19)11(4)16(13)20-9-12)23-18(24-5)17(22)21-10(2)3/h1,7-10,18H,2-5H3,(H,21,22).
What are the key properties of 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide?
2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide has a molecular weight of 346.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-7-fluoro-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 59565282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).