methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate

C13H15NO3S — CID 104585912

IUPACmethyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCc2ccsc2)c1
InChIInChI=1S/C13H15NO3S/c1-16-13(15)11-6-12(17-8-11)7-14-4-2-10-3-5-18-9-10/h3,5-6,8-9,14H,2,4,7H2,1H3
InChIKeyZIIZZTLRINIZPH-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.46
Rot. Bonds6

About methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate

methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate (PubChem CID 104585912) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
PubChem CID104585912
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNCCc2ccsc2)c1
InChIInChI=1S/C13H15NO3S/c1-16-13(15)11-6-12(17-8-11)7-14-4-2-10-3-5-18-9-10/h3,5-6,8-9,14H,2,4,7H2,1H3
InChIKeyZIIZZTLRINIZPH-UHFFFAOYSA-N
XLogP2.46
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.46
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

methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
methyl 5-[(2-pyridin-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585947
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[[(4-chlorophenyl)methylamino]methyl]furan-3-carboxylate
CID 104585879
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
CID 104586125

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate (CID 104585912) is methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNCCc2ccsc2)c1.
What is the InChIKey of methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate?
The InChIKey is ZIIZZTLRINIZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-16-13(15)11-6-12(17-8-11)7-14-4-2-10-3-5-18-9-10/h3,5-6,8-9,14H,2,4,7H2,1H3.
What are the key properties of methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate?
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate has a molecular weight of 265.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104585912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).