2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid

C13H18N2O3S — CID 11150241

IUPAC2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C13H18N2O3S/c16-12(17)10-6-9-19-11(10)14-13(18)15-7-4-2-1-3-5-8-15/h6,9H,1-5,7-8H2,(H,14,18)(H,16,17)
InChIKeyTZMXWGKCFPXORQ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.24
Rot. Bonds2

About 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid

2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 11150241) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid
PubChem CID11150241
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1NC(=O)N1CCCCCCC1
InChIInChI=1S/C13H18N2O3S/c16-12(17)10-6-9-19-11(10)14-13(18)15-7-4-2-1-3-5-8-15/h6,9H,1-5,7-8H2,(H,14,18)(H,16,17)
InChIKeyTZMXWGKCFPXORQ-UHFFFAOYSA-N
XLogP3.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid (CID 11150241) is 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid is O=C(O)c1ccsc1NC(=O)N1CCCCCCC1.
What is the InChIKey of 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is TZMXWGKCFPXORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-12(17)10-6-9-19-11(10)14-13(18)15-7-4-2-1-3-5-8-15/h6,9H,1-5,7-8H2,(H,14,18)(H,16,17).
What are the key properties of 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid?
2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocane-1-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 11150241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).