2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid

C13H10N2O3S — CID 83949134

IUPAC2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESNCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)s1
InChIInChI=1S/C13H10N2O3S/c14-6-8-2-4-11(19-8)12-15-9-3-1-7(13(16)17)5-10(9)18-12/h1-5H,6,14H2,(H,16,17)
InChIKeyRNQPMGJGLIUJDF-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.71
Rot. Bonds3

About 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid

2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 83949134) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID83949134
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESNCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)s1
InChIInChI=1S/C13H10N2O3S/c14-6-8-2-4-11(19-8)12-15-9-3-1-7(13(16)17)5-10(9)18-12/h1-5H,6,14H2,(H,16,17)
InChIKeyRNQPMGJGLIUJDF-UHFFFAOYSA-N
XLogP2.71
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,5-dibromothiophen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357319
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
6-(3-ethylpent-1-en-2-yl)-2-(5-methylthiophen-2-yl)-1,3-benzoxazole
CID 123600745
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
(1Z)-1-[2-(5-methylthiophen-2-yl)-1,3-benzoxazol-6-yl]buta-1,3-dien-1-ol
CID 142246971
2-[(5-ethylthiophen-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 106003988
2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 177195365

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid (CID 83949134) is 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid is NCc1ccc(-c2nc3ccc(C(=O)O)cc3o2)s1.
What is the InChIKey of 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RNQPMGJGLIUJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/c14-6-8-2-4-11(19-8)12-15-9-3-1-7(13(16)17)5-10(9)18-12/h1-5H,6,14H2,(H,16,17).
What are the key properties of 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 83949134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).