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

C11H17NO2S — CID 43534511

IUPACmethyl 4-(1-thiophen-2-ylethylamino)butanoate
SMILESCOC(=O)CCCNC(C)c1cccs1
InChIInChI=1S/C11H17NO2S/c1-9(10-5-4-8-15-10)12-7-3-6-11(13)14-2/h4-5,8-9,12H,3,6-7H2,1-2H3
InChIKeySYWXNFNMTRPZHM-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.35
Rot. Bonds6

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

methyl 4-(1-thiophen-2-ylethylamino)butanoate (PubChem CID 43534511) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl 4-(1-thiophen-2-ylethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1-thiophen-2-ylethylamino)butanoate
PubChem CID43534511
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Namemethyl 4-(1-thiophen-2-ylethylamino)butanoate
SMILESCOC(=O)CCCNC(C)c1cccs1
InChIInChI=1S/C11H17NO2S/c1-9(10-5-4-8-15-10)12-7-3-6-11(13)14-2/h4-5,8-9,12H,3,6-7H2,1-2H3
InChIKeySYWXNFNMTRPZHM-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.35
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 6-[[(1R)-1-thiophen-2-ylethyl]amino]hexanoate
CID 81408777
methyl 4-(1-thiophen-2-ylbutylamino)butanoate
CID 54962891
5-[[(1S)-1-thiophen-2-ylethyl]amino]pentan-1-ol
CID 81408361
3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81408503
4-methyl-N-[(1S)-1-thiophen-2-ylethyl]pentan-1-amine
CID 83156028
methyl 2-[2-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenyl]acetate
CID 115462252
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
methyl 2-bromo-3-(1-thiophen-2-ylethylamino)propanoate
CID 103238683
N-tert-butyl-3-(1-thiophen-2-ylethylamino)propanamide
CID 112688583
N-[(1R)-1-thiophen-2-ylethyl]heptan-1-amine
CID 81398404
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-thiophen-2-ylethylamino)butanoate?
The IUPAC name of methyl 4-(1-thiophen-2-ylethylamino)butanoate (CID 43534511) is methyl 4-(1-thiophen-2-ylethylamino)butanoate.
What is the SMILES notation for methyl 4-(1-thiophen-2-ylethylamino)butanoate?
The canonical SMILES for methyl 4-(1-thiophen-2-ylethylamino)butanoate is COC(=O)CCCNC(C)c1cccs1.
What is the InChIKey of methyl 4-(1-thiophen-2-ylethylamino)butanoate?
The InChIKey is SYWXNFNMTRPZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9(10-5-4-8-15-10)12-7-3-6-11(13)14-2/h4-5,8-9,12H,3,6-7H2,1-2H3.
What are the key properties of methyl 4-(1-thiophen-2-ylethylamino)butanoate?
methyl 4-(1-thiophen-2-ylethylamino)butanoate has a molecular weight of 227.33 g/mol, XLogP of 2.35, 6 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-ylethylamino)butanoate is sourced from PubChem (CID 43534511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).