2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid

C16H15NO3S — CID 66394339

IUPAC2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)C2Cc3ccccc32)c(C(=O)O)c1C
InChIInChI=1S/C16H15NO3S/c1-8-9(2)21-15(13(8)16(19)20)17-14(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCYWIWYTVAMTAOK-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.34
Rot. Bonds3

About 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid

2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 66394339) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID66394339
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)C2Cc3ccccc32)c(C(=O)O)c1C
InChIInChI=1S/C16H15NO3S/c1-8-9(2)21-15(13(8)16(19)20)17-14(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCYWIWYTVAMTAOK-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid (CID 66394339) is 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(NC(=O)C2Cc3ccccc32)c(C(=O)O)c1C.
What is the InChIKey of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is CYWIWYTVAMTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-8-9(2)21-15(13(8)16(19)20)17-14(18)12-7-10-5-3-4-6-11(10)12/h3-6,12H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid?
2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 66394339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).