methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate

C14H16BrNO3S — CID 103626098

IUPACmethyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCc2ccc(Br)s2)oc1C
InChIInChI=1S/C14H16BrNO3S/c1-9-12(14(17)18-2)7-10(19-9)8-16-6-5-11-3-4-13(15)20-11/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyGPKULKSESDZVBB-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.53
Rot. Bonds6

About methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 103626098) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID103626098
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Namemethyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNCCc2ccc(Br)s2)oc1C
InChIInChI=1S/C14H16BrNO3S/c1-9-12(14(17)18-2)7-10(19-9)8-16-6-5-11-3-4-13(15)20-11/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyGPKULKSESDZVBB-UHFFFAOYSA-N
XLogP3.53
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
3-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylamino]propanoic acid
CID 43774846
methyl 2-methyl-5-[(2-pyridin-4-ylethylamino)methyl]furan-3-carboxylate
CID 60902691
methyl 5-[[2-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219136
methyl 2-methyl-5-[[[(E)-pent-3-enyl]amino]methyl]furan-3-carboxylate
CID 115907444
methyl 5-[[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]amino]methyl]-2-methylfuran-3-carboxylate
CID 167744840
methyl 5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methylfuran-3-carboxylate
CID 103923948
methyl 2-methyl-5-[(pent-4-ynylamino)methyl]furan-3-carboxylate
CID 103923406
methyl 5-[[3-(diethylamino)propylamino]methyl]-2-methylfuran-3-carboxylate
CID 43219152
methyl 5-[[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoylamino]methyl]-2-methylfuran-3-carboxylate
CID 51116970
methyl 2-methyl-5-[(3-methylsulfinylbutylamino)methyl]furan-3-carboxylate
CID 115924392
methyl 5-[[2-(azepan-1-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate
CID 60752171

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate (CID 103626098) is methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNCCc2ccc(Br)s2)oc1C.
What is the InChIKey of methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is GPKULKSESDZVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-9-12(14(17)18-2)7-10(19-9)8-16-6-5-11-3-4-13(15)20-11/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 358.26 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 103626098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).