butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride

C11H18ClNO2S — CID 138991089

IUPACbutyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride
SMILESCCCCOC(=O)C(N)Cc1ccsc1.Cl
InChIInChI=1S/C11H17NO2S.ClH/c1-2-3-5-14-11(13)10(12)7-9-4-6-15-8-9;/h4,6,8,10H,2-3,5,7,12H2,1H3;1H
InChIKeyLAGSHSNXZKHANG-UHFFFAOYSA-N
MW263.79 g/mol
LogP2.38
Rot. Bonds6

About butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride

butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride (PubChem CID 138991089) has the molecular formula C11H18ClNO2S and a molecular weight of 263.79 g/mol. Its IUPAC name is butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride.

Molecular Properties

Compound Namebutyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride
PubChem CID138991089
Molecular FormulaC11H18ClNO2S
Molecular Weight263.79 g/mol
Exact Mass263.07
IUPAC Namebutyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride
SMILESCCCCOC(=O)C(N)Cc1ccsc1.Cl
InChIInChI=1S/C11H17NO2S.ClH/c1-2-3-5-14-11(13)10(12)7-9-4-6-15-8-9;/h4,6,8,10H,2-3,5,7,12H2,1H3;1H
InChIKeyLAGSHSNXZKHANG-UHFFFAOYSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The IUPAC name of butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride (CID 138991089) is butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride.
What is the SMILES notation for butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The canonical SMILES for butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride is CCCCOC(=O)C(N)Cc1ccsc1.Cl.
What is the InChIKey of butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride?
The InChIKey is LAGSHSNXZKHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S.ClH/c1-2-3-5-14-11(13)10(12)7-9-4-6-15-8-9;/h4,6,8,10H,2-3,5,7,12H2,1H3;1H.
What are the key properties of butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride?
butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride has a molecular weight of 263.79 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-amino-3-thiophen-3-ylpropanoate;hydrochloride is sourced from PubChem (CID 138991089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).