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

C40H27FN4O9S2 — CID 68524221

IUPAC2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H16N2O5S.C19H11FN2O4S/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;20-15-6-5-11(8-21-15)12-9-27-18(16(12)19(24)25)22-17(23)14-7-10-3-1-2-4-13(10)26-14/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,22,23)(H,24,25)
InChIKeyKKGHVGSJKSCBFN-UHFFFAOYSA-N
MW790.81 g/mol
LogP9.55
Rot. Bonds10

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

2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid (PubChem CID 68524221) has the molecular formula C40H27FN4O9S2 and a molecular weight of 790.81 g/mol. Its IUPAC name is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
PubChem CID68524221
Molecular FormulaC40H27FN4O9S2
Molecular Weight790.81 g/mol
Exact Mass790.12
IUPAC Name2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid
SMILESCCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(F)nc2)c1C(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C21H16N2O5S.C19H11FN2O4S/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;20-15-6-5-11(8-21-15)12-9-27-18(16(12)19(24)25)22-17(23)14-7-10-3-1-2-4-13(10)26-14/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,22,23)(H,24,25)
InChIKeyKKGHVGSJKSCBFN-UHFFFAOYSA-N
XLogP9.55
TPSA194.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.81
LogP ≤ 59.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid (CID 68524221) is 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-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;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid is CCOc1ccc(-c2csc(NC(=O)c3cc4ccccc4o3)c2C(=O)O)cn1.O=C(Nc1scc(-c2ccc(F)nc2)c1C(=O)O)c1cc2ccccc2o1.
What is the InChIKey of 2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
The InChIKey is KKGHVGSJKSCBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S.C19H11FN2O4S/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;20-15-6-5-11(8-21-15)12-9-27-18(16(12)19(24)25)22-17(23)14-7-10-3-1-2-4-13(10)26-14/h3-11H,2H2,1H3,(H,23,24)(H,25,26);1-9H,(H,22,23)(H,24,25).
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-fluoro-3-pyridinyl)thiophene-3-carboxylic acid?
2-(1-benzofuran-2-carbonylamino)-4-(6-ethoxy-3-pyridinyl)thiophene-3-carboxylic acid;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid has a molecular weight of 790.81 g/mol, XLogP of 9.55, 10 rotatable bonds, 4 hydrogen bond donors, and 11 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;2-(1-benzofuran-2-carbonylamino)-4-(6-fluoro-3-pyridinyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 68524221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).