2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid

C15H13NO3S — CID 81346812

IUPAC2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(CCCc3cccs3)oc12
InChIInChI=1S/C15H13NO3S/c17-15(18)11-6-2-7-12-14(11)19-13(16-12)8-1-4-10-5-3-9-20-10/h2-3,5-7,9H,1,4,8H2,(H,17,18)
InChIKeyGWTAFSGWHSPRMA-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.76
Rot. Bonds5

About 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid

2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid (PubChem CID 81346812) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
PubChem CID81346812
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cccc2nc(CCCc3cccs3)oc12
InChIInChI=1S/C15H13NO3S/c17-15(18)11-6-2-7-12-14(11)19-13(16-12)8-1-4-10-5-3-9-20-10/h2-3,5-7,9H,1,4,8H2,(H,17,18)
InChIKeyGWTAFSGWHSPRMA-UHFFFAOYSA-N
XLogP3.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxybutyl)-1,3-benzoxazole-7-carboxylic acid
CID 113382261
2-(cyclobutylmethyl)-1,3-benzoxazole-7-carboxylic acid
CID 103167556
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(aminomethyl)-1,3-benzoxazole-7-carboxamide
CID 118853991
3-thiophen-2-ylpropan-1-ol
CID 13109866
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
6-methyl-2-(2-thiophen-2-ylethoxy)pyridine-3-carboxylic acid
CID 62702609
2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazole-7-carboxylic acid
CID 81345647
2-(3-phenylpropyl)-1,3-benzoxazole-4-carboxylic acid
CID 81339820
2-bromo-1-[2-(hydroxymethyl)-1,3-benzoxazol-7-yl]ethanone
CID 131319792
2-(4-chlorophenyl)-1,3-benzoxazole-7-carboxylic acid
CID 59625768
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008

Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid (CID 81346812) is 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cccc2nc(CCCc3cccs3)oc12.
What is the InChIKey of 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is GWTAFSGWHSPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c17-15(18)11-6-2-7-12-14(11)19-13(16-12)8-1-4-10-5-3-9-20-10/h2-3,5-7,9H,1,4,8H2,(H,17,18).
What are the key properties of 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid?
2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-ylpropyl)-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 81346812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).