4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid

C9H10BrNO3S — CID 61011483

IUPAC4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H10BrNO3S/c10-7-2-1-6(15-7)5-11-8(12)3-4-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14)
InChIKeyFSEQCBFOELYWNX-UHFFFAOYSA-N
MW292.15 g/mol
LogP1.99
Rot. Bonds5

About 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid

4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid (PubChem CID 61011483) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
PubChem CID61011483
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Br)s1
InChIInChI=1S/C9H10BrNO3S/c10-7-2-1-6(15-7)5-11-8(12)3-4-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14)
InChIKeyFSEQCBFOELYWNX-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-Methylthiophen-2-yl)methylamino]-4-oxobutanoic acid
CID 2811524
N-[(5-bromothiophen-2-yl)methyl]-4,4,4-trifluorobutanamide
CID 65711758
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanylpropanamide
CID 45887845
4-Oxo-4-[(2-thienylmethyl)amino]butanoic acid
CID 574467
4-Oxo-4-(2-thiophen-2-ylethylamino)butanoic acid
CID 2732266
N-((5-bromothiophen-2-yl)methyl)cyclopropanecarboxamide
CID 36345273
N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 47024728
3-[(5-Bromothiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676366
(3S)-3-[(5-bromothiophene-2-carbonyl)amino]pentanoic acid
CID 89472643
4-[(5-Bromothiophene-2-carbonyl)amino]-2,2,3,3-tetramethylbutanoic acid
CID 174545399
tert-butyl N-[4-[(5-bromothiophen-2-yl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9501106
6-[(5-Bromothiophene-2-carbonyl)amino]hexanoic acid
CID 18070326

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid (CID 61011483) is 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is FSEQCBFOELYWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c10-7-2-1-6(15-7)5-11-8(12)3-4-9(13)14/h1-2H,3-5H2,(H,11,12)(H,13,14).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid?
4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 292.15 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 61011483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).