methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate

C14H17NO3S — CID 64614353

IUPACmethyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)c1cc2ccccc2o1
InChIInChI=1S/C14H17NO3S/c1-17-14(16)6-7-19-9-11(15)13-8-10-4-2-3-5-12(10)18-13/h2-5,8,11H,6-7,9,15H2,1H3
InChIKeyPEDXCQJGWJPREY-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.73
Rot. Bonds6

About methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate

methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate (PubChem CID 64614353) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
PubChem CID64614353
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Namemethyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(N)c1cc2ccccc2o1
InChIInChI=1S/C14H17NO3S/c1-17-14(16)6-7-19-9-11(15)13-8-10-4-2-3-5-12(10)18-13/h2-5,8,11H,6-7,9,15H2,1H3
InChIKeyPEDXCQJGWJPREY-UHFFFAOYSA-N
XLogP2.73
TPSA65.46 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 ≤ 52.73
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 2-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfonylacetate
CID 64674569
1-(1-benzofuran-2-yl)-2-tert-butylsulfanylethanamine
CID 64614485
methyl 3-[2-amino-2-(2,5-dimethylphenyl)ethyl]sulfanylpropanoate
CID 64612895
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(1-benzofuran-2-yl)ethyl]propanamide
CID 42950327
2-amino-2-(1-benzofuran-2-yl)ethanol
CID 54265707
methyl 3-[2-(2-aminophenyl)-2-hydroxyethyl]sulfanylpropanoate
CID 55055690
methyl 3-[4-[2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]amino]propyl]phenyl]propanoate
CID 70471814
1-(1-benzofuran-2-yl)-4-methoxy-3-methylbutan-1-amine
CID 105184765
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
1-(1-benzofuran-2-yl)-2-(2,4-dimethylphenyl)sulfanylethanamine
CID 64620131
(2R)-2-(1-benzofuran-2-yl)-2-methoxyethanamine
CID 94846259

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate (CID 64614353) is methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate is COC(=O)CCSCC(N)c1cc2ccccc2o1.
What is the InChIKey of methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate?
The InChIKey is PEDXCQJGWJPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-17-14(16)6-7-19-9-11(15)13-8-10-4-2-3-5-12(10)18-13/h2-5,8,11H,6-7,9,15H2,1H3.
What are the key properties of methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate?
methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate has a molecular weight of 279.36 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-2-(1-benzofuran-2-yl)ethyl]sulfanylpropanoate is sourced from PubChem (CID 64614353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).