5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid

C10H15NO4S — CID 103261480

IUPAC5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CO)(CO)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S/c1-10(5-12,6-13)11-4-7-2-3-8(16-7)9(14)15/h2-3,11-13H,4-6H2,1H3,(H,14,15)
InChIKeyMJLOTYSZHFNFBY-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.28
Rot. Bonds6

About 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid

5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103261480) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103261480
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CO)(CO)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S/c1-10(5-12,6-13)11-4-7-2-3-8(16-7)9(14)15/h2-3,11-13H,4-6H2,1H3,(H,14,15)
InChIKeyMJLOTYSZHFNFBY-UHFFFAOYSA-N
XLogP0.28
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110642
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103256258
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110563
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103263988
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
5-(2-oxopropyl)thiophene-2-carboxylic acid
CID 58339018
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
CID 107584230
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103238410

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid (CID 103261480) is 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid is CC(CO)(CO)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is MJLOTYSZHFNFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-10(5-12,6-13)11-4-7-2-3-8(16-7)9(14)15/h2-3,11-13H,4-6H2,1H3,(H,14,15).
What are the key properties of 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103261480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).