2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide

C16H17BrN4O2S — CID 141240904

IUPAC2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide
SMILESCSCCc1c(NCC(=O)NO)nc2cc3ccccc3c(Br)n12
InChIInChI=1S/C16H17BrN4O2S/c1-24-7-6-12-16(18-9-14(22)20-23)19-13-8-10-4-2-3-5-11(10)15(17)21(12)13/h2-5,8,18,23H,6-7,9H2,1H3,(H,20,22)
InChIKeyCHQPDNAEHYJGNT-UHFFFAOYSA-N
MW409.31 g/mol
LogP3.07
Rot. Bonds6

About 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide

2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide (PubChem CID 141240904) has the molecular formula C16H17BrN4O2S and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide
PubChem CID141240904
Molecular FormulaC16H17BrN4O2S
Molecular Weight409.31 g/mol
Exact Mass408.03
IUPAC Name2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide
SMILESCSCCc1c(NCC(=O)NO)nc2cc3ccccc3c(Br)n12
InChIInChI=1S/C16H17BrN4O2S/c1-24-7-6-12-16(18-9-14(22)20-23)19-13-8-10-4-2-3-5-11(10)15(17)21(12)13/h2-5,8,18,23H,6-7,9H2,1H3,(H,20,22)
InChIKeyCHQPDNAEHYJGNT-UHFFFAOYSA-N
XLogP3.07
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide?
The IUPAC name of 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide (CID 141240904) is 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide.
What is the SMILES notation for 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide?
The canonical SMILES for 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide is CSCCc1c(NCC(=O)NO)nc2cc3ccccc3c(Br)n12.
What is the InChIKey of 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide?
The InChIKey is CHQPDNAEHYJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2S/c1-24-7-6-12-16(18-9-14(22)20-23)19-13-8-10-4-2-3-5-11(10)15(17)21(12)13/h2-5,8,18,23H,6-7,9H2,1H3,(H,20,22).
What are the key properties of 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide?
2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide has a molecular weight of 409.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(2-methylsulfanylethyl)imidazo[1,2-b]isoquinolin-2-yl]amino]-N-hydroxyacetamide is sourced from PubChem (CID 141240904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).