methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate

C15H17NO3S — CID 60661867

IUPACmethyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCSc2ccccc2)o1
InChIInChI=1S/C15H17NO3S/c1-18-15(17)14-8-7-12(19-14)11-16-9-10-20-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3
InChIKeyJYMRXWOTEBBJHC-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.95
Rot. Bonds7

About methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate

methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate (PubChem CID 60661867) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
PubChem CID60661867
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNCCSc2ccccc2)o1
InChIInChI=1S/C15H17NO3S/c1-18-15(17)14-8-7-12(19-14)11-16-9-10-20-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3
InChIKeyJYMRXWOTEBBJHC-UHFFFAOYSA-N
XLogP2.95
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.95
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-[(2-phenylethylamino)methyl]furan-2-carboxylate
CID 43219084
[5-[(2-phenylsulfanylethylamino)methyl]furan-2-yl]methanol
CID 64592561
methyl 5-[(3-methylsulfinylpropylamino)methyl]furan-2-carboxylate
CID 115907598
methyl 5-[[4-(2-methoxyethoxy)butylamino]methyl]furan-2-carboxylate
CID 115905245
methyl 5-[(1-phenylpropylamino)methyl]furan-2-carboxylate
CID 62304868
methyl 5-[(pyridin-2-ylmethylamino)methyl]furan-2-carboxylate
CID 43219093
methyl 5-[(hex-5-ynylamino)methyl]furan-2-carboxylate
CID 103923630
methyl 5-[[3-(furan-2-ylmethoxy)propylamino]methyl]furan-2-carboxylate
CID 43232167
methyl 5-[[[(2R)-2-hydroxypropyl]amino]methyl]furan-2-carboxylate
CID 103923855
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate (CID 60661867) is methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNCCSc2ccccc2)o1.
What is the InChIKey of methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate?
The InChIKey is JYMRXWOTEBBJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-18-15(17)14-8-7-12(19-14)11-16-9-10-20-13-5-3-2-4-6-13/h2-8,16H,9-11H2,1H3.
What are the key properties of methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate?
methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-phenylsulfanylethylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 60661867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).