2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid

C21H16N2O5S — CID 46185623

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1
InChIInChI=1S/C21H16N2O5S/c1-2-27-17-8-7-13(10-22-17)14-11-29-20(18(14)21(25)26)23-19(24)16-9-12-5-3-4-6-15(12)28-16/h3-11H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyBQRDEBHCQSINMK-UHFFFAOYSA-N
MW408.44 g/mol
LogP4.91
Rot. Bonds6

About 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid

2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid (PubChem CID 46185623) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid
PubChem CID46185623
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1
InChIInChI=1S/C21H16N2O5S/c1-2-27-17-8-7-13(10-22-17)14-11-29-20(18(14)21(25)26)23-19(24)16-9-12-5-3-4-6-15(12)28-16/h3-11H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyBQRDEBHCQSINMK-UHFFFAOYSA-N
XLogP4.91
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid (CID 46185623) is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid?
The InChIKey is BQRDEBHCQSINMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-2-27-17-8-7-13(10-22-17)14-11-29-20(18(14)21(25)26)23-19(24)16-9-12-5-3-4-6-15(12)28-16/h3-11H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid has a molecular weight of 408.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 46185623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).