3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate

C9H13NO3S — CID 28753765

IUPAC3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate
SMILESCC(C)(CO)[NH2+]c1ccsc1C(=O)[O-]
InChIInChI=1S/C9H13NO3S/c1-9(2,5-11)10-6-3-4-14-7(6)8(12)13/h3-4,10-11H,5H2,1-2H3,(H,12,13)
InChIKeyVSBVOFXJVYNYLO-UHFFFAOYSA-N
MW215.27 g/mol
LogP-0.92
Rot. Bonds4

About 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate

3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate (PubChem CID 28753765) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate
PubChem CID28753765
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate
SMILESCC(C)(CO)[NH2+]c1ccsc1C(=O)[O-]
InChIInChI=1S/C9H13NO3S/c1-9(2,5-11)10-6-3-4-14-7(6)8(12)13/h3-4,10-11H,5H2,1-2H3,(H,12,13)
InChIKeyVSBVOFXJVYNYLO-UHFFFAOYSA-N
XLogP-0.92
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

thiophene-2,3-dicarboxylate
CID 7349646
sodium 3-aminothiophene-2-carboxylate
CID 23674963
potassium 3-methoxythiophene-2-carboxylate
CID 172727491
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-ethylthiophene-2-carboxamide
CID 114008198
1-(3-ethylthiophen-2-yl)-4,4-dimethylpentan-1-one
CID 114969994
3-[[4-(2-methylbutan-2-yl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 59180411
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylthiophene-2-carboxamide
CID 107845769
3-ethyl-N-(1-hydroxy-2-phenylpropan-2-yl)thiophene-2-carboxamide
CID 105059158
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
sodium thiophene-2-carboxylate
CID 23672340
3-benzoylthiophene-2-carboxylate
CID 6995645
N-tert-butyl-3-phenylthiophene-2-carboxamide
CID 60629670

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate?
The IUPAC name of 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate (CID 28753765) is 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate.
What is the SMILES notation for 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate?
The canonical SMILES for 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate is CC(C)(CO)[NH2+]c1ccsc1C(=O)[O-].
What is the InChIKey of 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate?
The InChIKey is VSBVOFXJVYNYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2,5-11)10-6-3-4-14-7(6)8(12)13/h3-4,10-11H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate?
3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate has a molecular weight of 215.27 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-2-methylpropan-2-yl)azaniumyl]thiophene-2-carboxylate is sourced from PubChem (CID 28753765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).