4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid

C7H9NO3S — CID 103282710

IUPAC4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNO
InChIInChI=1S/C7H9NO3S/c1-4-5(3-8-11)2-6(12-4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10)
InChIKeyAFGNCXKSCXPPRO-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.23
Rot. Bonds3

About 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid

4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 103282710) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID103282710
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNO
InChIInChI=1S/C7H9NO3S/c1-4-5(3-8-11)2-6(12-4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10)
InChIKeyAFGNCXKSCXPPRO-UHFFFAOYSA-N
XLogP1.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
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-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
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-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
5-methyl-4-[(1-methylsulfanylpropan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103266130
5-methyl-4-[(2-methylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103264443
4-[(but-3-en-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103264952
4-[[(5-ethylthiophen-2-yl)methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 114136342

Frequently Asked Questions

What is the IUPAC name of 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid (CID 103282710) is 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNO.
What is the InChIKey of 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is AFGNCXKSCXPPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-4-5(3-8-11)2-6(12-4)7(9)10/h2,8,11H,3H2,1H3,(H,9,10).
What are the key properties of 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid?
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 187.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 103282710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).