ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate

C10H14BrNO2S — CID 61012844

IUPACethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNO2S/c1-2-14-10(13)5-6-12-7-8-3-4-9(11)15-8/h3-4,12H,2,5-7H2,1H3
InChIKeyDZEKULVTQYICSB-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.55
Rot. Bonds6

About ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate

ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate (PubChem CID 61012844) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
PubChem CID61012844
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C10H14BrNO2S/c1-2-14-10(13)5-6-12-7-8-3-4-9(11)15-8/h3-4,12H,2,5-7H2,1H3
InChIKeyDZEKULVTQYICSB-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.55
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-[(5-bromothiophen-2-yl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate (CID 61012844) is ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate is CCOC(=O)CCNCc1ccc(Br)s1.
What is the InChIKey of ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
The InChIKey is DZEKULVTQYICSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-2-14-10(13)5-6-12-7-8-3-4-9(11)15-8/h3-4,12H,2,5-7H2,1H3.
What are the key properties of ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate?
ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate has a molecular weight of 292.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromothiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 61012844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).