5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid

C12H16BrNO3S — CID 54874919

IUPAC5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CCCC(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-2-14(8-9-6-7-10(13)18-9)11(15)4-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyIGPUPTAEOHPWJF-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.11
Rot. Bonds7

About 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid

5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid (PubChem CID 54874919) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
PubChem CID54874919
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CCCC(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-2-14(8-9-6-7-10(13)18-9)11(15)4-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17)
InChIKeyIGPUPTAEOHPWJF-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
4-[(5-bromothiophen-2-yl)methyl-ethylsulfamoyl]butanoic acid
CID 54875088
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid (CID 54874919) is 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid is CCN(Cc1ccc(Br)s1)C(=O)CCCC(=O)O.
What is the InChIKey of 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid?
The InChIKey is IGPUPTAEOHPWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-2-14(8-9-6-7-10(13)18-9)11(15)4-3-5-12(16)17/h6-7H,2-5,8H2,1H3,(H,16,17).
What are the key properties of 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid?
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid has a molecular weight of 334.24 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 54874919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).