2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

C23H26N2O3S — CID 59565300

IUPAC2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(C#CCOC)cc2c1)SC
InChIInChI=1S/C23H26N2O3S/c1-7-10-23(3,4)25-21(26)22(29-6)28-19-12-16(2)20-18(14-19)13-17(15-24-20)9-8-11-27-5/h12-15,22H,11H2,1-6H3,(H,25,26)
InChIKeyRYBFFUSJOSDBFC-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.53
Rot. Bonds6

About 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide

2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 59565300) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID59565300
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(C#CCOC)cc2c1)SC
InChIInChI=1S/C23H26N2O3S/c1-7-10-23(3,4)25-21(26)22(29-6)28-19-12-16(2)20-18(14-19)13-17(15-24-20)9-8-11-27-5/h12-15,22H,11H2,1-6H3,(H,25,26)
InChIKeyRYBFFUSJOSDBFC-UHFFFAOYSA-N
XLogP3.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.53
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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Related Compounds

N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 68763606
N-tert-butyl-2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565379
2-(3-ethoxy-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 89432942
2-(3-ethyl-8-methylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 89499195
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(1-methoxy-2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
CID 59565441
2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68514965
2-(3-bromo-8-ethylquinolin-6-yl)oxy-N-(5-methoxy-2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68513096
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-(2-methyl-5-prop-2-enoxypent-3-yn-2-yl)-2-methylsulfanylacetamide
CID 68511844
N-(2-amino-1-methoxypropan-2-yl)-2-[3-(3-methoxyprop-1-ynyl)quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 70834367
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-N-(2-fluoroethyl)-2-methylsulfanylacetamide
CID 90101516
2-(3-ethynyl-8-methylquinolin-6-yl)oxy-2-methylsulfanyl-N-propylacetamide
CID 90008118
N-tert-butyl-2-[3-[3-(methoxymethoxy)prop-1-ynyl]quinolin-6-yl]oxy-2-methylsulfanylacetamide
CID 59565478

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide (CID 59565300) is 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is CC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(C#CCOC)cc2c1)SC.
What is the InChIKey of 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is RYBFFUSJOSDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-7-10-23(3,4)25-21(26)22(29-6)28-19-12-16(2)20-18(14-19)13-17(15-24-20)9-8-11-27-5/h12-15,22H,11H2,1-6H3,(H,25,26).
What are the key properties of 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide?
2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 410.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyprop-1-ynyl)-8-methylquinolin-6-yl]oxy-N-(2-methylpent-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 59565300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).