2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide

C20H19FN2O2S — CID 59565269

IUPAC2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#CCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC
InChIInChI=1S/C20H19FN2O2S/c1-6-8-20(3,4)23-18(24)19(26-5)25-17-10-14-9-13(7-2)12-22-16(14)11-15(17)21/h1-2,9-12,19H,8H2,3-5H3,(H,23,24)
InChIKeyMNULBHKDFUCZDK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.34
Rot. Bonds6

About 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide

2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565269) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID59565269
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#CCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC
InChIInChI=1S/C20H19FN2O2S/c1-6-8-20(3,4)23-18(24)19(26-5)25-17-10-14-9-13(7-2)12-22-16(14)11-15(17)21/h1-2,9-12,19H,8H2,3-5H3,(H,23,24)
InChIKeyMNULBHKDFUCZDK-UHFFFAOYSA-N
XLogP3.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.34
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-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide (CID 59565269) is 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide is C#CCC(C)(C)NC(=O)C(Oc1cc2cc(C#C)cnc2cc1F)SC.
What is the InChIKey of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is MNULBHKDFUCZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-6-8-20(3,4)23-18(24)19(26-5)25-17-10-14-9-13(7-2)12-22-16(14)11-15(17)21/h1-2,9-12,19H,8H2,3-5H3,(H,23,24).
What are the key properties of 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 370.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-4-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).