ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate

C11H15BrN2O3S — CID 106047987

IUPACethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrN2O3S/c1-2-17-11(16)9(13)10(15)14-6-5-7-3-4-8(12)18-7/h3-4,9H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyCCCYHFJMRTUWOP-UHFFFAOYSA-N
MW335.22 g/mol
LogP1.06
Rot. Bonds6

About ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate

ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate (PubChem CID 106047987) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
PubChem CID106047987
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nameethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C11H15BrN2O3S/c1-2-17-11(16)9(13)10(15)14-6-5-7-3-4-8(12)18-7/h3-4,9H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyCCCYHFJMRTUWOP-UHFFFAOYSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]pentanamide
CID 103794391
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide;hydrochloride
CID 119276581
ethyl 3-[2-(5-bromothiophen-2-yl)ethylamino]-2-methylpropanoate
CID 106037128
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]butanamide
CID 103808340
N-[2-(5-bromothiophen-2-yl)ethyl]-2-carbamothioylbutanamide
CID 114139154
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-phenylbutanamide
CID 106048013
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropylpropanamide
CID 112735476
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 106047974
N-[2-(5-bromothiophen-2-yl)ethyl]-2,2-diphenylacetamide
CID 17415290
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5,5-dimethylhexanamide
CID 106048077

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate (CID 106047987) is ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate?
The InChIKey is CCCYHFJMRTUWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-2-17-11(16)9(13)10(15)14-6-5-7-3-4-8(12)18-7/h3-4,9H,2,5-6,13H2,1H3,(H,14,15).
What are the key properties of ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate?
ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate has a molecular weight of 335.22 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[2-(5-bromothiophen-2-yl)ethylamino]-3-oxopropanoate is sourced from PubChem (CID 106047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).