N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C18H16FN3O2S — CID 59565266

IUPACN-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C#N)CF)cc2c1
InChIInChI=1S/C18H16FN3O2S/c1-4-12-7-13-8-14(5-6-15(13)21-9-12)24-17(25-3)16(23)22-18(2,10-19)11-20/h1,5-9,17H,10H2,2-3H3,(H,22,23)
InChIKeyKBXOGORTPRSOHO-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.65
Rot. Bonds6

About N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565266) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565266
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C#N)CF)cc2c1
InChIInChI=1S/C18H16FN3O2S/c1-4-12-7-13-8-14(5-6-15(13)21-9-12)24-17(25-3)16(23)22-18(2,10-19)11-20/h1,5-9,17H,10H2,2-3H3,(H,22,23)
InChIKeyKBXOGORTPRSOHO-UHFFFAOYSA-N
XLogP2.65
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565266) is N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C#N)CF)cc2c1.
What is the InChIKey of N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is KBXOGORTPRSOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-4-12-7-13-8-14(5-6-15(13)21-9-12)24-17(25-3)16(23)22-18(2,10-19)11-20/h1,5-9,17H,10H2,2-3H3,(H,22,23).
What are the key properties of N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 357.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-1-fluoropropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).