methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate

C14H18BrNO4S — CID 166258254

IUPACmethyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
SMILESCNC(=O)C(C)SCc1cc(OC)c(C(=O)OC)cc1Br
InChIInChI=1S/C14H18BrNO4S/c1-8(13(17)16-2)21-7-9-5-12(19-3)10(6-11(9)15)14(18)20-4/h5-6,8H,7H2,1-4H3,(H,16,17)
InChIKeyIFLRFELQTVTACK-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.61
Rot. Bonds6

About methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate

methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate (PubChem CID 166258254) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
PubChem CID166258254
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Namemethyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate
SMILESCNC(=O)C(C)SCc1cc(OC)c(C(=O)OC)cc1Br
InChIInChI=1S/C14H18BrNO4S/c1-8(13(17)16-2)21-7-9-5-12(19-3)10(6-11(9)15)14(18)20-4/h5-6,8H,7H2,1-4H3,(H,16,17)
InChIKeyIFLRFELQTVTACK-UHFFFAOYSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate 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 methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate (CID 166258254) is methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate is CNC(=O)C(C)SCc1cc(OC)c(C(=O)OC)cc1Br.
What is the InChIKey of methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IFLRFELQTVTACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-8(13(17)16-2)21-7-9-5-12(19-3)10(6-11(9)15)14(18)20-4/h5-6,8H,7H2,1-4H3,(H,16,17).
What are the key properties of methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate?
methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate has a molecular weight of 376.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methoxy-4-[[1-(methylamino)-1-oxopropan-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 166258254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).