methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate

C11H16N2O3S — CID 66384915

IUPACmethyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1sccc1NC(C)=O
InChIInChI=1S/C11H16N2O3S/c1-8(14)13-9-4-6-17-10(9)7-12-5-3-11(15)16-2/h4,6,12H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyZLDMYMQAYVFXDO-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.36
Rot. Bonds6

About methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate

methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate (PubChem CID 66384915) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate
PubChem CID66384915
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1sccc1NC(C)=O
InChIInChI=1S/C11H16N2O3S/c1-8(14)13-9-4-6-17-10(9)7-12-5-3-11(15)16-2/h4,6,12H,3,5,7H2,1-2H3,(H,13,14)
InChIKeyZLDMYMQAYVFXDO-UHFFFAOYSA-N
XLogP1.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-hydroxyethylamino)methyl]thiophen-3-yl]acetamide
CID 66386722
N-[2-[(2-ethoxyethylamino)methyl]thiophen-3-yl]acetamide
CID 66385931
N-[2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]thiophen-3-yl]acetamide
CID 114465669
N-[2-[(cyclopropylmethylamino)methyl]thiophen-3-yl]acetamide
CID 66384880
N-[2-[(3-acetamidothiophen-2-yl)methylamino]ethyl]-2-methylpropanamide
CID 66386114
N-[2-[[2-(methylsulfamoyl)ethylamino]methyl]thiophen-3-yl]acetamide
CID 114174810
N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-3-yl]acetamide
CID 66387573
N-[2-[[3-(2-methylpropoxy)propylamino]methyl]thiophen-3-yl]acetamide
CID 66385918
N-[2-[[[2-(methoxymethyl)phenyl]methylamino]methyl]thiophen-3-yl]acetamide
CID 66387774
N-[2-[(2-cyclohexyloxyethylamino)methyl]thiophen-3-yl]acetamide
CID 66386410
methyl 2-[(3-acetamidothiophen-2-yl)methylamino]-2-methylpropanoate
CID 66387556
N-[2-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]thiophen-3-yl]acetamide
CID 115359068

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate (CID 66384915) is methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate is COC(=O)CCNCc1sccc1NC(C)=O.
What is the InChIKey of methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate?
The InChIKey is ZLDMYMQAYVFXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(14)13-9-4-6-17-10(9)7-12-5-3-11(15)16-2/h4,6,12H,3,5,7H2,1-2H3,(H,13,14).
What are the key properties of methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate?
methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate has a molecular weight of 256.33 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-acetamidothiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 66384915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).