2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide

C21H26IN3O3S — CID 87121914

IUPAC2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide
SMILESC=CCO/N=C\CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C21H26IN3O3S/c1-6-9-27-24-8-7-21(3,4)25-19(26)20(29-5)28-17-10-14(2)18-15(12-17)11-16(22)13-23-18/h6,8,10-13,20H,1,7,9H2,2-5H3,(H,25,26)/b24-8-
InChIKeyCXSOJULDYFAHLF-GYRAYZOKSA-N
MW527.43 g/mol
LogP4.69
Rot. Bonds10

About 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide

2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide (PubChem CID 87121914) has the molecular formula C21H26IN3O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide
PubChem CID87121914
Molecular FormulaC21H26IN3O3S
Molecular Weight527.43 g/mol
Exact Mass527.07
IUPAC Name2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide
SMILESC=CCO/N=C\CC(C)(C)NC(=O)C(Oc1cc(C)c2ncc(I)cc2c1)SC
InChIInChI=1S/C21H26IN3O3S/c1-6-9-27-24-8-7-21(3,4)25-19(26)20(29-5)28-17-10-14(2)18-15(12-17)11-16(22)13-23-18/h6,8,10-13,20H,1,7,9H2,2-5H3,(H,25,26)/b24-8-
InChIKeyCXSOJULDYFAHLF-GYRAYZOKSA-N
XLogP4.69
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide (CID 87121914) is 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide is C=CCO/N=C\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-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is CXSOJULDYFAHLF-GYRAYZOKSA-N. The full InChI is InChI=1S/C21H26IN3O3S/c1-6-9-27-24-8-7-21(3,4)25-19(26)20(29-5)28-17-10-14(2)18-15(12-17)11-16(22)13-23-18/h6,8,10-13,20H,1,7,9H2,2-5H3,(H,25,26)/b24-8-.
What are the key properties of 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide?
2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 527.43 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-8-methylquinolin-6-yl)oxy-N-[(4Z)-2-methyl-4-prop-2-enoxyiminobutan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 87121914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).