5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid

C11H17NO3S — CID 103261610

IUPAC5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCC(C)C
InChIInChI=1S/C11H17NO3S/c1-7(2)6-15-12-5-9-4-10(11(13)14)16-8(9)3/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyZUTGPJTVZLIHCI-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.43
Rot. Bonds6

About 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103261610) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
PubChem CID103261610
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNOCC(C)C
InChIInChI=1S/C11H17NO3S/c1-7(2)6-15-12-5-9-4-10(11(13)14)16-8(9)3/h4,7,12H,5-6H2,1-3H3,(H,13,14)
InChIKeyZUTGPJTVZLIHCI-UHFFFAOYSA-N
XLogP2.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-[(phenylmethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254478
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
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-[[(1-amino-1-oxopropan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103238902
5-methyl-4-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244188
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
4-(2,2-difluoroethoxymethyl)-5-methylthiophene-2-carboxylic acid
CID 82005014
4-[(2,3-dimethoxypropylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 114100940
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265747

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid (CID 103261610) is 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNOCC(C)C.
What is the InChIKey of 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ZUTGPJTVZLIHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7(2)6-15-12-5-9-4-10(11(13)14)16-8(9)3/h4,7,12H,5-6H2,1-3H3,(H,13,14).
What are the key properties of 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103261610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).