3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C15H15NO3S2 — CID 80722377

IUPAC3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1C2CCC(C2)C1C(=O)O)c1cc2sccc2s1
InChIInChI=1S/C15H15NO3S2/c17-14(11-6-10-9(21-11)3-4-20-10)16-13-8-2-1-7(5-8)12(13)15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyWKLOALREVPFCLD-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds3

About 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 80722377) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID80722377
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1C2CCC(C2)C1C(=O)O)c1cc2sccc2s1
InChIInChI=1S/C15H15NO3S2/c17-14(11-6-10-9(21-11)3-4-20-10)16-13-8-2-1-7(5-8)12(13)15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyWKLOALREVPFCLD-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 80722377) is 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1C2CCC(C2)C1C(=O)O)c1cc2sccc2s1.
What is the InChIKey of 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WKLOALREVPFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c17-14(11-6-10-9(21-11)3-4-20-10)16-13-8-2-1-7(5-8)12(13)15(18)19/h3-4,6-8,12-13H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thieno[3,2-b]thiophene-5-carbonylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 80722377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).