4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

C12H17NO4S — CID 114283919

IUPAC4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)sc1C)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-9(12(16)17-3)13-6-8-5-10(11(14)15)18-7(8)2/h5,9,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyGDPMVCSQOJSBQM-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.80
Rot. Bonds6

About 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 114283919) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID114283919
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)sc1C)C(=O)OC
InChIInChI=1S/C12H17NO4S/c1-4-9(12(16)17-3)13-6-8-5-10(11(14)15)18-7(8)2/h5,9,13H,4,6H2,1-3H3,(H,14,15)
InChIKeyGDPMVCSQOJSBQM-UHFFFAOYSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
4-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-[(3,3-dimethylbutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103265270
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106287923
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
methyl (2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 93038369

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 114283919) is 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is CCC(NCc1cc(C(=O)O)sc1C)C(=O)OC.
What is the InChIKey of 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is GDPMVCSQOJSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-9(12(16)17-3)13-6-8-5-10(11(14)15)18-7(8)2/h5,9,13H,4,6H2,1-3H3,(H,14,15).
What are the key properties of 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methoxy-1-oxobutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 114283919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).