5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid

C13H12N2O4S — CID 167981616

IUPAC5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C13H12N2O4S/c16-12(14-10-5-7(6-20-10)13(17)18)11-8-3-1-2-4-9(8)19-15-11/h5-6H,1-4H2,(H,14,16)(H,17,18)
InChIKeyFKSGNUUUBJZBOQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.57
Rot. Bonds3

About 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid

5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid (PubChem CID 167981616) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid
PubChem CID167981616
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(NC(=O)c2noc3c2CCCC3)c1
InChIInChI=1S/C13H12N2O4S/c16-12(14-10-5-7(6-20-10)13(17)18)11-8-3-1-2-4-9(8)19-15-11/h5-6H,1-4H2,(H,14,16)(H,17,18)
InChIKeyFKSGNUUUBJZBOQ-UHFFFAOYSA-N
XLogP2.57
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid?
The IUPAC name of 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid (CID 167981616) is 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid is O=C(O)c1csc(NC(=O)c2noc3c2CCCC3)c1.
What is the InChIKey of 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid?
The InChIKey is FKSGNUUUBJZBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-12(14-10-5-7(6-20-10)13(17)18)11-8-3-1-2-4-9(8)19-15-11/h5-6H,1-4H2,(H,14,16)(H,17,18).
What are the key properties of 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid?
5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 167981616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).