methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate

C14H17NO3S — CID 104586048

IUPACmethyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)Cc2ccsc2)c1
InChIInChI=1S/C14H17NO3S/c1-10(5-11-3-4-19-9-11)15-7-13-6-12(8-18-13)14(16)17-2/h3-4,6,8-10,15H,5,7H2,1-2H3
InChIKeyUBXXBFLSCRGDIX-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.85
Rot. Bonds6

About methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate

methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate (PubChem CID 104586048) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
PubChem CID104586048
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
SMILESCOC(=O)c1coc(CNC(C)Cc2ccsc2)c1
InChIInChI=1S/C14H17NO3S/c1-10(5-11-3-4-19-9-11)15-7-13-6-12(8-18-13)14(16)17-2/h3-4,6,8-10,15H,5,7H2,1-2H3
InChIKeyUBXXBFLSCRGDIX-UHFFFAOYSA-N
XLogP2.85
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
methyl 5-[(6-methylheptan-2-ylamino)methyl]furan-3-carboxylate
CID 104585846
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317250
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608921
methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586512
methyl 5-[[(1-amino-1-oxopropan-2-yl)amino]methyl]furan-3-carboxylate
CID 104586651
methyl 5-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 115616209
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]furan-3-carboxylate
CID 114987217
methyl 5-ethylfuran-3-carboxylate
CID 23661323
3-[(4-methoxycarbonylfuran-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 104608478

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate (CID 104586048) is methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate is COC(=O)c1coc(CNC(C)Cc2ccsc2)c1.
What is the InChIKey of methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate?
The InChIKey is UBXXBFLSCRGDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10(5-11-3-4-19-9-11)15-7-13-6-12(8-18-13)14(16)17-2/h3-4,6,8-10,15H,5,7H2,1-2H3.
What are the key properties of methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate?
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate has a molecular weight of 279.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104586048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).