ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate

C20H21BrN2O3S2 — CID 158563436

IUPACethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate
SMILESC=S(C)(=O)c1cccc(-c2ccc(-n3c(CC(=O)OCC)nc(C)c3Br)s2)c1
InChIInChI=1S/C20H21BrN2O3S2/c1-5-26-19(24)12-17-22-13(2)20(21)23(17)18-10-9-16(27-18)14-7-6-8-15(11-14)28(3,4)25/h6-11H,3,5,12H2,1-2,4H3
InChIKeyXKAQJOGYQLOZDE-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.48
Rot. Bonds6

About ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate

ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate (PubChem CID 158563436) has the molecular formula C20H21BrN2O3S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate
PubChem CID158563436
Molecular FormulaC20H21BrN2O3S2
Molecular Weight481.44 g/mol
Exact Mass480.02
IUPAC Nameethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate
SMILESC=S(C)(=O)c1cccc(-c2ccc(-n3c(CC(=O)OCC)nc(C)c3Br)s2)c1
InChIInChI=1S/C20H21BrN2O3S2/c1-5-26-19(24)12-17-22-13(2)20(21)23(17)18-10-9-16(27-18)14-7-6-8-15(11-14)28(3,4)25/h6-11H,3,5,12H2,1-2,4H3
InChIKeyXKAQJOGYQLOZDE-UHFFFAOYSA-N
XLogP4.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate 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 ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate (CID 158563436) is ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate is C=S(C)(=O)c1cccc(-c2ccc(-n3c(CC(=O)OCC)nc(C)c3Br)s2)c1.
What is the InChIKey of ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate?
The InChIKey is XKAQJOGYQLOZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S2/c1-5-26-19(24)12-17-22-13(2)20(21)23(17)18-10-9-16(27-18)14-7-6-8-15(11-14)28(3,4)25/h6-11H,3,5,12H2,1-2,4H3.
What are the key properties of ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate?
ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate has a molecular weight of 481.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-methyl-1-[5-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]thiophen-2-yl]imidazol-2-yl]acetate is sourced from PubChem (CID 158563436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).