methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate

C13H21NO3S — CID 103266742

IUPACmethyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCC(C)SC)o1
InChIInChI=1S/C13H21NO3S/c1-9(18-4)7-8-14-10(2)11-5-6-12(17-11)13(15)16-3/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyKNGFVPIMRSNHMY-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.86
Rot. Bonds7

About methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate

methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate (PubChem CID 103266742) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
PubChem CID103266742
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)NCCC(C)SC)o1
InChIInChI=1S/C13H21NO3S/c1-9(18-4)7-8-14-10(2)11-5-6-12(17-11)13(15)16-3/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyKNGFVPIMRSNHMY-UHFFFAOYSA-N
XLogP2.86
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[1-(2-ethoxyethylamino)ethyl]furan-2-carboxylate
CID 103230134
methyl 5-[1-(but-3-ynylamino)ethyl]furan-2-carboxylate
CID 103251131
methyl 5-[1-[3-(dimethylamino)propylamino]ethyl]furan-2-carboxylate
CID 103235987
methyl 5-[1-[4-(dimethylamino)butylamino]ethyl]furan-2-carboxylate
CID 103244793
methyl 5-[1-[[3-(ethylamino)-3-oxopropyl]amino]ethyl]furan-2-carboxylate
CID 103263193
methyl 5-[1-(4,4,4-trifluorobutylamino)ethyl]furan-2-carboxylate
CID 103261934
methyl 5-[1-[[3-oxo-3-(propylamino)propyl]amino]ethyl]furan-2-carboxylate
CID 103246824
methyl 5-[1-(hex-5-ynylamino)ethyl]furan-2-carboxylate
CID 114159289
methyl 5-[1-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]furan-2-carboxylate
CID 103260398
methyl 5-[1-(2-cyclohexyloxyethylamino)ethyl]furan-2-carboxylate
CID 103251686
methyl 5-[1-(2-phenylpropylamino)ethyl]furan-2-carboxylate
CID 103265575
methyl 5-[1-(2,2,3,3-tetrafluoropropylamino)ethyl]furan-2-carboxylate
CID 114169679

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate (CID 103266742) is methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)NCCC(C)SC)o1.
What is the InChIKey of methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate?
The InChIKey is KNGFVPIMRSNHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9(18-4)7-8-14-10(2)11-5-6-12(17-11)13(15)16-3/h5-6,9-10,14H,7-8H2,1-4H3.
What are the key properties of methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate?
methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate has a molecular weight of 271.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(3-methylsulfanylbutylamino)ethyl]furan-2-carboxylate is sourced from PubChem (CID 103266742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).