methyl 4-(1-thiophen-2-ylbutylamino)butanoate

C13H21NO2S — CID 54962891

IUPACmethyl 4-(1-thiophen-2-ylbutylamino)butanoate
SMILESCCCC(NCCCC(=O)OC)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-3-6-11(12-7-5-10-17-12)14-9-4-8-13(15)16-2/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
InChIKeyBVABVIIUWDJYPZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.13
Rot. Bonds8

About methyl 4-(1-thiophen-2-ylbutylamino)butanoate

methyl 4-(1-thiophen-2-ylbutylamino)butanoate (PubChem CID 54962891) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is methyl 4-(1-thiophen-2-ylbutylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-thiophen-2-ylbutylamino)butanoate
PubChem CID54962891
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Namemethyl 4-(1-thiophen-2-ylbutylamino)butanoate
SMILESCCCC(NCCCC(=O)OC)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-3-6-11(12-7-5-10-17-12)14-9-4-8-13(15)16-2/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
InChIKeyBVABVIIUWDJYPZ-UHFFFAOYSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(1-thiophen-2-ylbutylamino)butanoate 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 3-(1-thiophen-2-ylpropylamino)propanoate
CID 43139675
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
N',N'-dimethyl-N-(1-thiophen-2-ylbutyl)propane-1,3-diamine
CID 104578061
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
methyl 3-(3-ethylsulfanylpropylamino)-3-thiophen-2-ylpropanoate
CID 116503781
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
methyl 3-[4-(methylamino)butanoylamino]-3-thiophen-2-ylpropanoate
CID 54925162
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
ethyl 2-(1-thiophen-2-ylbutylamino)butanoate
CID 64668989

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-thiophen-2-ylbutylamino)butanoate?
The IUPAC name of methyl 4-(1-thiophen-2-ylbutylamino)butanoate (CID 54962891) is methyl 4-(1-thiophen-2-ylbutylamino)butanoate.
What is the SMILES notation for methyl 4-(1-thiophen-2-ylbutylamino)butanoate?
The canonical SMILES for methyl 4-(1-thiophen-2-ylbutylamino)butanoate is CCCC(NCCCC(=O)OC)c1cccs1.
What is the InChIKey of methyl 4-(1-thiophen-2-ylbutylamino)butanoate?
The InChIKey is BVABVIIUWDJYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-6-11(12-7-5-10-17-12)14-9-4-8-13(15)16-2/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3.
What are the key properties of methyl 4-(1-thiophen-2-ylbutylamino)butanoate?
methyl 4-(1-thiophen-2-ylbutylamino)butanoate has a molecular weight of 255.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-thiophen-2-ylbutylamino)butanoate is sourced from PubChem (CID 54962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).