3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide

C24H21BrN8O3 — CID 19026320

IUPAC3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
SMILESCCc1nc(C)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C24H21BrN8O3/c1-3-18-27-12(2)20(22(26)34)33(18)11-13-8-9-17-16(10-13)19(25)21(36-17)14-6-4-5-7-15(14)23(35)28-24-29-31-32-30-24/h4-10H,3,11H2,1-2H3,(H2,26,34)(H2,28,29,30,31,32,35)
InChIKeyISBHJLWIKQHVCT-UHFFFAOYSA-N
MW549.39 g/mol
LogP3.84
Rot. Bonds7

About 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide

3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide (PubChem CID 19026320) has the molecular formula C24H21BrN8O3 and a molecular weight of 549.39 g/mol. Its IUPAC name is 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
PubChem CID19026320
Molecular FormulaC24H21BrN8O3
Molecular Weight549.39 g/mol
Exact Mass548.09
IUPAC Name3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide
SMILESCCc1nc(C)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1
InChIInChI=1S/C24H21BrN8O3/c1-3-18-27-12(2)20(22(26)34)33(18)11-13-8-9-17-16(10-13)19(25)21(36-17)14-6-4-5-7-15(14)23(35)28-24-29-31-32-30-24/h4-10H,3,11H2,1-2H3,(H2,26,34)(H2,28,29,30,31,32,35)
InChIKeyISBHJLWIKQHVCT-UHFFFAOYSA-N
XLogP3.84
TPSA157.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.39
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-ethyl-2-propylimidazole-4-carboxamide
CID 19026329
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-N-methyl-2-propylimidazole-4-carboxamide
CID 18950895
3-[(3-bromo-2-phenyl-1-benzofuran-5-yl)methyl]-5-butan-2-yl-2-ethylimidazole-4-carboxamide
CID 70985233
ethyl 3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxylate
CID 10008932
2-[3-bromo-5-[(4-cyclopropyl-5-ethoxycarbonyl-2-ethylimidazol-1-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19026323
3-[[7-bromo-6-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-N,2-diethyl-5-methylimidazole-4-carboxamide
CID 70052169
3-[[3-bromo-2-(2-carboxyphenyl)-1-benzofuran-5-yl]methyl]-2-ethyl-7-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 19022800
3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-6-oxo-2-propylpyrimidine-4-carboxylic acid
CID 67892950
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-5-chloro-2-ethyl-N-methylimidazole-4-carboxamide
CID 10371673
3-[[3-bromo-2-[2-(trifluoromethylsulfonylamino)phenyl]-1-benzofuran-5-yl]methyl]-N,2,5-triethylimidazole-4-carboxamide
CID 67904562
N-[2-[3-bromo-5-[(2-ethyl-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10348296
[3-[[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethoxy-5-methylimidazol-4-yl] hydrogen carbonate
CID 67619570

Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide?
The IUPAC name of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide (CID 19026320) is 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide?
The canonical SMILES for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide is CCc1nc(C)c(C(N)=O)n1Cc1ccc2oc(-c3ccccc3C(=O)Nc3nn[nH]n3)c(Br)c2c1.
What is the InChIKey of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide?
The InChIKey is ISBHJLWIKQHVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN8O3/c1-3-18-27-12(2)20(22(26)34)33(18)11-13-8-9-17-16(10-13)19(25)21(36-17)14-6-4-5-7-15(14)23(35)28-24-29-31-32-30-24/h4-10H,3,11H2,1-2H3,(H2,26,34)(H2,28,29,30,31,32,35).
What are the key properties of 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide?
3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide has a molecular weight of 549.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-bromo-2-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]-1-benzofuran-5-yl]methyl]-2-ethyl-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 19026320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).