methyl 4-(2-thiophen-3-ylethylamino)butanoate

C11H17NO2S — CID 61473778

IUPACmethyl 4-(2-thiophen-3-ylethylamino)butanoate
SMILESCOC(=O)CCCNCCc1ccsc1
InChIInChI=1S/C11H17NO2S/c1-14-11(13)3-2-6-12-7-4-10-5-8-15-9-10/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyGYZOCGIQQDTAAB-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.83
Rot. Bonds7

About methyl 4-(2-thiophen-3-ylethylamino)butanoate

methyl 4-(2-thiophen-3-ylethylamino)butanoate (PubChem CID 61473778) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 4-(2-thiophen-3-ylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-thiophen-3-ylethylamino)butanoate
PubChem CID61473778
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 4-(2-thiophen-3-ylethylamino)butanoate
SMILESCOC(=O)CCCNCCc1ccsc1
InChIInChI=1S/C11H17NO2S/c1-14-11(13)3-2-6-12-7-4-10-5-8-15-9-10/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyGYZOCGIQQDTAAB-UHFFFAOYSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 64579329
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
N-(2-methoxyethyl)-3-(2-thiophen-3-ylethylamino)propanamide
CID 113409977
N-(2-thiophen-3-ylethyl)decan-1-amine
CID 55194660
methyl 4-[2-(3,5-difluorophenyl)ethylamino]butanoate
CID 62615955
N,N-diethyl-3-(2-thiophen-3-ylethylamino)propanamide
CID 113411312
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
3-propoxy-N-(2-thiophen-3-ylethyl)propan-1-amine
CID 82939993
methyl 4-[(3-methoxy-3-oxopropyl)amino]butanoate
CID 60926530
methyl 3-[2-methoxyethyl(2-thiophen-3-ylethyl)amino]propanoate
CID 78959784
N-ethyl-3-thiophen-3-ylpropan-1-amine
CID 62529819

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-thiophen-3-ylethylamino)butanoate?
The IUPAC name of methyl 4-(2-thiophen-3-ylethylamino)butanoate (CID 61473778) is methyl 4-(2-thiophen-3-ylethylamino)butanoate.
What is the SMILES notation for methyl 4-(2-thiophen-3-ylethylamino)butanoate?
The canonical SMILES for methyl 4-(2-thiophen-3-ylethylamino)butanoate is COC(=O)CCCNCCc1ccsc1.
What is the InChIKey of methyl 4-(2-thiophen-3-ylethylamino)butanoate?
The InChIKey is GYZOCGIQQDTAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-14-11(13)3-2-6-12-7-4-10-5-8-15-9-10/h5,8-9,12H,2-4,6-7H2,1H3.
What are the key properties of methyl 4-(2-thiophen-3-ylethylamino)butanoate?
methyl 4-(2-thiophen-3-ylethylamino)butanoate has a molecular weight of 227.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-thiophen-3-ylethylamino)butanoate is sourced from PubChem (CID 61473778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).