ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride

C11H18ClNO2S — CID 126479546

IUPACethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1sccc1C.Cl
InChIInChI=1S/C11H17NO2S.ClH/c1-3-14-11(13)4-6-12-8-10-9(2)5-7-15-10;/h5,7,12H,3-4,6,8H2,1-2H3;1H
InChIKeyRHTDTDWHSMTFET-UHFFFAOYSA-N
MW263.79 g/mol
LogP2.52
Rot. Bonds6

About ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride

ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride (PubChem CID 126479546) has the molecular formula C11H18ClNO2S and a molecular weight of 263.79 g/mol. Its IUPAC name is ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride
PubChem CID126479546
Molecular FormulaC11H18ClNO2S
Molecular Weight263.79 g/mol
Exact Mass263.07
IUPAC Nameethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1sccc1C.Cl
InChIInChI=1S/C11H17NO2S.ClH/c1-3-14-11(13)4-6-12-8-10-9(2)5-7-15-10;/h5,7,12H,3-4,6,8H2,1-2H3;1H
InChIKeyRHTDTDWHSMTFET-UHFFFAOYSA-N
XLogP2.52
TPSA38.33 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 ≤ 52.52
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 ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride (CID 126479546) is ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride is CCOC(=O)CCNCc1sccc1C.Cl.
What is the InChIKey of ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride?
The InChIKey is RHTDTDWHSMTFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S.ClH/c1-3-14-11(13)4-6-12-8-10-9(2)5-7-15-10;/h5,7,12H,3-4,6,8H2,1-2H3;1H.
What are the key properties of ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride?
ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride has a molecular weight of 263.79 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylthiophen-2-yl)methylamino]propanoate;hydrochloride is sourced from PubChem (CID 126479546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).