4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid

C15H22BrNO3S — CID 60952941

IUPAC4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C15H22BrNO3S/c1-4-15(5-2,14(19)20)9-13(18)17(6-3)10-11-7-8-12(16)21-11/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyPUQSECJQJLNQBM-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.14
Rot. Bonds8

About 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid

4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 60952941) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID60952941
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C15H22BrNO3S/c1-4-15(5-2,14(19)20)9-13(18)17(6-3)10-11-7-8-12(16)21-11/h7-8H,4-6,9-10H2,1-3H3,(H,19,20)
InChIKeyPUQSECJQJLNQBM-UHFFFAOYSA-N
XLogP4.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469
N-[(5-bromothiophen-2-yl)methyl]-3-(tert-butylamino)-N-ethylpropanamide
CID 54869367
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
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
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
N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
CID 79682097
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid (CID 60952941) is 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid is CCN(Cc1ccc(Br)s1)C(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is PUQSECJQJLNQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-4-15(5-2,14(19)20)9-13(18)17(6-3)10-11-7-8-12(16)21-11/h7-8H,4-6,9-10H2,1-3H3,(H,19,20).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid?
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 376.32 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 60952941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).