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

C10H12BrNO3S — CID 115138552

IUPACethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C10H12BrNO3S/c1-2-15-10(14)5-9(13)12-6-7-3-4-8(11)16-7/h3-4H,2,5-6H2,1H3,(H,12,13)
InChIKeyQRVDUEJZOQAULS-UHFFFAOYSA-N
MW306.18 g/mol
LogP2.08
Rot. Bonds5

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

ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate (PubChem CID 115138552) has the molecular formula C10H12BrNO3S and a molecular weight of 306.18 g/mol. Its IUPAC name is ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
PubChem CID115138552
Molecular FormulaC10H12BrNO3S
Molecular Weight306.18 g/mol
Exact Mass304.97
IUPAC Nameethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C10H12BrNO3S/c1-2-15-10(14)5-9(13)12-6-7-3-4-8(11)16-7/h3-4H,2,5-6H2,1H3,(H,12,13)
InChIKeyQRVDUEJZOQAULS-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 32776290
5-amino-N-[(5-bromothiophen-2-yl)methyl]hexanamide
CID 82852008
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 54904398
2-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61328653
N-[(5-bromothiophen-2-yl)methyl]-2-(tert-butylamino)acetamide
CID 49488269
N-[(5-bromothiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 32775638
N-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethyl]-4-ethoxybenzamide
CID 32776912
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate (CID 115138552) is ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1ccc(Br)s1.
What is the InChIKey of ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate?
The InChIKey is QRVDUEJZOQAULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S/c1-2-15-10(14)5-9(13)12-6-7-3-4-8(11)16-7/h3-4H,2,5-6H2,1H3,(H,12,13).
What are the key properties of ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate?
ethyl 3-[(5-bromothiophen-2-yl)methylamino]-3-oxopropanoate has a molecular weight of 306.18 g/mol, XLogP of 2.08, 5 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]-3-oxopropanoate is sourced from PubChem (CID 115138552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).