N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

C20H23N3O3S — CID 87121958

IUPACN-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C=NOCC)cc2c1
InChIInChI=1S/C20H23N3O3S/c1-6-14-10-15-11-16(8-9-17(15)21-12-14)26-19(27-5)18(24)23-20(3,4)13-22-25-7-2/h1,8-13,19H,7H2,2-5H3,(H,23,24)
InChIKeyYKBSCORTNDELDA-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.20
Rot. Bonds8

About N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide

N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (PubChem CID 87121958) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
PubChem CID87121958
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
SMILESC#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C=NOCC)cc2c1
InChIInChI=1S/C20H23N3O3S/c1-6-14-10-15-11-16(8-9-17(15)21-12-14)26-19(27-5)18(24)23-20(3,4)13-22-25-7-2/h1,8-13,19H,7H2,2-5H3,(H,23,24)
InChIKeyYKBSCORTNDELDA-UHFFFAOYSA-N
XLogP3.20
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.20
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethynylquinolin-6-yl)oxy-N-(4-methoxy-2-methylbutan-2-yl)-2-methylsulfanylacetamide
CID 59565419
N-(2-cyanopropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565366
N-(1-ethoxy-2-methyl-3-prop-2-ynoxypropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide
CID 59565365
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-(2-prop-2-ynoxypent-3-yn-2-yl)acetamide
CID 87564991
2-(3-bromoquinolin-6-yl)oxy-N-[1-(2-fluoroethoxyimino)-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 91610849
N-[(1Z)-1-ethoxyimino-2-methylpropan-2-yl]-2-(3-ethynyl-8-methylquinolin-6-yl)oxybutanamide
CID 87121945
2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanyl-N-[1-(nitrosomethyl)cyclobutyl]acetamide
CID 91088136
7-chloro-N-[3-(3-ethynylquinolin-6-yl)oxy-3-methylsulfanylprop-1-en-2-yl]-2-methylhept-3-yn-2-amine
CID 89171428
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478
2-(1,3-benzothiazol-6-yloxy)-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-methylsulfanylacetamide
CID 87551295
2-(3-ethynyl-7-fluoroquinolin-6-yl)oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565274

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The IUPAC name of N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide (CID 87121958) is N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide.
What is the SMILES notation for N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The canonical SMILES for N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is C#Cc1cnc2ccc(OC(SC)C(=O)NC(C)(C)C=NOCC)cc2c1.
What is the InChIKey of N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
The InChIKey is YKBSCORTNDELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-6-14-10-15-11-16(8-9-17(15)21-12-14)26-19(27-5)18(24)23-20(3,4)13-22-25-7-2/h1,8-13,19H,7H2,2-5H3,(H,23,24).
What are the key properties of N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide?
N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide has a molecular weight of 385.49 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxyimino-2-methylpropan-2-yl)-2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetamide is sourced from PubChem (CID 87121958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).