5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid

C11H15NO4S — CID 154878803

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)O)cs1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-5-8-4-7(6-17-8)9(13)14/h4,6H,5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyGVOGEIJNDRAPBS-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.47
Rot. Bonds3

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid (PubChem CID 154878803) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid
PubChem CID154878803
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cc(C(=O)O)cs1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-5-8-4-7(6-17-8)9(13)14/h4,6H,5H2,1-3H3,(H,12,15)(H,13,14)
InChIKeyGVOGEIJNDRAPBS-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid (CID 154878803) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)NCc1cc(C(=O)O)cs1.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid?
The InChIKey is GVOGEIJNDRAPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-5-8-4-7(6-17-8)9(13)14/h4,6H,5H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 154878803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).