4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid

C13H18BrNO3S — CID 103497542

IUPAC4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-4-15(7-10-5-6-11(14)19-10)12(16)8(2)9(3)13(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyCKYCXESNZOCBCI-UHFFFAOYSA-N
MW348.26 g/mol
LogP3.22
Rot. Bonds6

About 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid

4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103497542) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103497542
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C13H18BrNO3S/c1-4-15(7-10-5-6-11(14)19-10)12(16)8(2)9(3)13(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18)
InChIKeyCKYCXESNZOCBCI-UHFFFAOYSA-N
XLogP3.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-methyl-3-(methylamino)propanamide
CID 79195708
(2R)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-methylpentanamide
CID 93367998
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methoxypropanamide
CID 81082576
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838307
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280
cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93377066
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid (CID 103497542) is 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid is CCN(Cc1ccc(Br)s1)C(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is CKYCXESNZOCBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-4-15(7-10-5-6-11(14)19-10)12(16)8(2)9(3)13(17)18/h5-6,8-9H,4,7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid?
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 348.26 g/mol, XLogP of 3.22, 6 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]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103497542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).