5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide

C21H21BrN2O5 — CID 1267237

IUPAC5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC
InChIInChI=1S/C21H21BrN2O5/c1-3-27-16-7-5-12(9-17(16)28-4-2)10-18(25)24-19-14-11-13(22)6-8-15(14)29-20(19)21(23)26/h5-9,11H,3-4,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyLPPHGMAHTRVVGH-UHFFFAOYSA-N
MW461.31 g/mol
LogP4.27
Rot. Bonds8

About 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide

5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide (PubChem CID 1267237) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
PubChem CID1267237
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC
InChIInChI=1S/C21H21BrN2O5/c1-3-27-16-7-5-12(9-17(16)28-4-2)10-18(25)24-19-14-11-13(22)6-8-15(14)29-20(19)21(23)26/h5-9,11H,3-4,10H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyLPPHGMAHTRVVGH-UHFFFAOYSA-N
XLogP4.27
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide (CID 1267237) is 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide is CCOc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cc1OCC.
What is the InChIKey of 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide?
The InChIKey is LPPHGMAHTRVVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-3-27-16-7-5-12(9-17(16)28-4-2)10-18(25)24-19-14-11-13(22)6-8-15(14)29-20(19)21(23)26/h5-9,11H,3-4,10H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide?
5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1267237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).