N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

C18H18F2N2O2S — CID 59565268

IUPACN-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(F)c(F)c(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C18H18F2N2O2S/c1-6-10-7-11-8-12(13(19)14(20)15(11)21-9-10)24-17(25-5)16(23)22-18(2,3)4/h1,7-9,17H,2-5H3,(H,22,23)
InChIKeyXMFUNOHPRHWCOQ-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.48
Rot. Bonds4

About N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 59565268) has the molecular formula C18H18F2N2O2S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID59565268
Molecular FormulaC18H18F2N2O2S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2c(F)c(F)c(OC(SC)C(=O)NC(C)(C)C)cc2c1
InChIInChI=1S/C18H18F2N2O2S/c1-6-10-7-11-8-12(13(19)14(20)15(11)21-9-10)24-17(25-5)16(23)22-18(2,3)4/h1,7-9,17H,2-5H3,(H,22,23)
InChIKeyXMFUNOHPRHWCOQ-UHFFFAOYSA-N
XLogP3.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.48
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 N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 59565268) is N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2c(F)c(F)c(OC(SC)C(=O)NC(C)(C)C)cc2c1.
What is the InChIKey of N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is XMFUNOHPRHWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O2S/c1-6-10-7-11-8-12(13(19)14(20)15(11)21-9-10)24-17(25-5)16(23)22-18(2,3)4/h1,7-9,17H,2-5H3,(H,22,23).
What are the key properties of N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 364.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-ethynyl-7,8-difluoroquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 59565268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).