5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid

C11H15NO4S — CID 70087074

IUPAC5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCCCCOC(=O)Nc1sc(C(=O)O)cc1C
InChIInChI=1S/C11H15NO4S/c1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyTVOBZXACJUQGCJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.10
Rot. Bonds5

About 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid

5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid (PubChem CID 70087074) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
PubChem CID70087074
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid
SMILESCCCCOC(=O)Nc1sc(C(=O)O)cc1C
InChIInChI=1S/C11H15NO4S/c1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyTVOBZXACJUQGCJ-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid (CID 70087074) is 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid is CCCCOC(=O)Nc1sc(C(=O)O)cc1C.
What is the InChIKey of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
The InChIKey is TVOBZXACJUQGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-3-4-5-16-11(15)12-9-7(2)6-8(17-9)10(13)14/h6H,3-5H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid?
5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxycarbonylamino)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 70087074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).