3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid

C13H17NO3S — CID 63639687

IUPAC3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCCCCCC1=O
InChIInChI=1S/C13H17NO3S/c15-11-5-3-1-2-4-7-14(11)9-10-6-8-18-12(10)13(16)17/h6,8H,1-5,7,9H2,(H,16,17)
InChIKeyXOCNAFXFOYSZTH-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.74
Rot. Bonds3

About 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid

3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63639687) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63639687
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CN1CCCCCCC1=O
InChIInChI=1S/C13H17NO3S/c15-11-5-3-1-2-4-7-14(11)9-10-6-8-18-12(10)13(16)17/h6,8H,1-5,7,9H2,(H,16,17)
InChIKeyXOCNAFXFOYSZTH-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid (CID 63639687) is 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CN1CCCCCCC1=O.
What is the InChIKey of 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XOCNAFXFOYSZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-11-5-3-1-2-4-7-14(11)9-10-6-8-18-12(10)13(16)17/h6,8H,1-5,7,9H2,(H,16,17).
What are the key properties of 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxoazocan-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).