2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide

C20H23IN2O2S — CID 68514965

IUPAC2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C20H23IN2O2S/c1-6-7-8-20(3,4)23-18(24)19(26-5)25-16-9-13(2)17-14(11-16)10-15(21)12-22-17/h9-12,19H,6H2,1-5H3,(H,23,24)
InChIKeyWOMLJDOCWJGIHO-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.52
Rot. Bonds5

About 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide

2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 68514965) has the molecular formula C20H23IN2O2S and a molecular weight of 482.39 g/mol. Its IUPAC name is 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID68514965
Molecular FormulaC20H23IN2O2S
Molecular Weight482.39 g/mol
Exact Mass482.05
IUPAC Name2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESCCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C20H23IN2O2S/c1-6-7-8-20(3,4)23-18(24)19(26-5)25-16-9-13(2)17-14(11-16)10-15(21)12-22-17/h9-12,19H,6H2,1-5H3,(H,23,24)
InChIKeyWOMLJDOCWJGIHO-UHFFFAOYSA-N
XLogP4.52
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.52
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': 'iodine', '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-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide (CID 68514965) is 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide is CCC#CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC.
What is the InChIKey of 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is WOMLJDOCWJGIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2S/c1-6-7-8-20(3,4)23-18(24)19(26-5)25-16-9-13(2)17-14(11-16)10-15(21)12-22-17/h9-12,19H,6H2,1-5H3,(H,23,24).
What are the key properties of 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide?
2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 482.39 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-(2-methylhex-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 68514965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).