N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

C19H18FN3O3S — CID 59565275

IUPACN-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C#N)COC)cc2c1
InChIInChI=1S/C19H18FN3O3S/c1-5-12-6-13-7-16(14(20)8-15(13)22-9-12)26-18(27-4)17(24)23-19(2,10-21)11-25-3/h1,6-9,18H,11H2,2-4H3,(H,23,24)
InChIKeyUXDXWKBUQHALEW-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.47
Rot. Bonds7

About N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565275) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565275
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC NameN-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C#N)COC)cc2c1
InChIInChI=1S/C19H18FN3O3S/c1-5-12-6-13-7-16(14(20)8-15(13)22-9-12)26-18(27-4)17(24)23-19(2,10-21)11-25-3/h1,6-9,18H,11H2,2-4H3,(H,23,24)
InChIKeyUXDXWKBUQHALEW-UHFFFAOYSA-N
XLogP2.47
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565275) is N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2cc(F)c(OC(SC)C(=O)NC(C)(C#N)COC)cc2c1.
What is the InChIKey of N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is UXDXWKBUQHALEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-5-12-6-13-7-16(14(20)8-15(13)22-9-12)26-18(27-4)17(24)23-19(2,10-21)11-25-3/h1,6-9,18H,11H2,2-4H3,(H,23,24).
What are the key properties of N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 387.44 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-methoxypropan-2-yl)-2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).