methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate

C10H15NO2S — CID 43139690

IUPACmethyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(C)s1
InChIInChI=1S/C10H15NO2S/c1-8-3-4-9(14-8)7-11-6-5-10(12)13-2/h3-4,11H,5-7H2,1-2H3
InChIKeyYHTKAHJETSHHRG-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.71
Rot. Bonds5

About methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate

methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate (PubChem CID 43139690) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
PubChem CID43139690
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namemethyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)CCNCc1ccc(C)s1
InChIInChI=1S/C10H15NO2S/c1-8-3-4-9(14-8)7-11-6-5-10(12)13-2/h3-4,11H,5-7H2,1-2H3
InChIKeyYHTKAHJETSHHRG-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5-methylthiophen-2-yl)methylamino]butanoate
CID 60782313
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948
methyl 4-[(5-chlorothiophen-2-yl)methylamino]butanoate
CID 60694442
methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
2-(3-methylbut-3-enoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114470947
(2R)-4-[(5-methylthiophen-2-yl)methylamino]butan-2-ol
CID 96500046
methyl 3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]propanoate
CID 60982151
2-methylsulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663613
2-methoxy-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 60776039
N-[(5-methylthiophen-2-yl)methyl]-3-(propan-2-ylamino)propanamide
CID 62058099

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate (CID 43139690) is methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate is COC(=O)CCNCc1ccc(C)s1.
What is the InChIKey of methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate?
The InChIKey is YHTKAHJETSHHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-8-3-4-9(14-8)7-11-6-5-10(12)13-2/h3-4,11H,5-7H2,1-2H3.
What are the key properties of methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate?
methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate has a molecular weight of 213.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methylthiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 43139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).