3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

C16H15NO3S — CID 83034869

IUPAC3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc3ccccc3o2)sc(C(=O)O)c1N
InChIInChI=1S/C16H15NO3S/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19)
InChIKeyVPEWVVFZOWWHQI-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.57
Rot. Bonds3

About 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83034869) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83034869
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2cc3ccccc3o2)sc(C(=O)O)c1N
InChIInChI=1S/C16H15NO3S/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19)
InChIKeyVPEWVVFZOWWHQI-UHFFFAOYSA-N
XLogP4.57
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035302
methyl 3-amino-5-(1-benzofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 63398664
3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209
3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035169
2-(1-benzofuran-2-yl)thiophene-3-carboxylic acid
CID 82385837
6-(1-benzofuran-2-yl)-2-propan-2-ylpyridine-3-carboxylic acid
CID 116533402
3-amino-5-(3-ethylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036626
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035584
4-acetyl-6-(1-benzofuran-2-yl)-3-methyl-5-propan-2-ylpyran-2-one
CID 150703761
methyl 5-amino-2-(1-benzofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 103199790
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
5-(1-benzofuran-2-yl)-3-fluoro-2-propan-2-ylphenol
CID 170781894

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83034869) is 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2cc3ccccc3o2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is VPEWVVFZOWWHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-8(2)12-13(17)15(16(18)19)21-14(12)11-7-9-5-3-4-6-10(9)20-11/h3-8H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(1-benzofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83034869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).