ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate

C12H15BrN2O4S — CID 49493293

IUPACethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O4S/c1-2-19-11(17)5-6-14-10(16)7-15-12(18)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,16)(H,15,18)
InChIKeyVMIDXTPZVKYSDQ-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.31
Rot. Bonds7

About ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate

ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate (PubChem CID 49493293) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
PubChem CID49493293
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Nameethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CNC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O4S/c1-2-19-11(17)5-6-14-10(16)7-15-12(18)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,16)(H,15,18)
InChIKeyVMIDXTPZVKYSDQ-UHFFFAOYSA-N
XLogP1.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate with MolForge

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Related Compounds

5-bromo-N-[2-(ethoxyamino)-2-oxoethyl]thiophene-2-carboxamide
CID 47266709
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
CID 75164214
methyl (2S)-2-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 47337781
5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
5-bromo-N-[2-[[2-(4-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 55960688
5-bromo-N-[2-[2-[2-(2-ethoxyphenoxy)acetyl]hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55835199
ethyl 4-[(5-methylthiophene-2-carbonyl)amino]butanoate
CID 60637607
5-bromo-N-[2-[3-[4-(dimethylamino)phenyl]propylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 55853493
N-(2-amino-2-ethylbutyl)-5-bromothiophene-2-carboxamide;hydrochloride
CID 119642989
methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate
CID 43404595
5-bromo-N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47265799
5-bromo-N-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 47051859

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate (CID 49493293) is ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CNC(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The InChIKey is VMIDXTPZVKYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-2-19-11(17)5-6-14-10(16)7-15-12(18)8-3-4-9(13)20-8/h3-4H,2,5-7H2,1H3,(H,14,16)(H,15,18).
What are the key properties of ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate?
ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate has a molecular weight of 363.23 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 49493293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).