3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

C22H17BrN2O6 — CID 16818188

IUPAC3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C22H17BrN2O6/c1-28-15-8-7-12(11-17(15)29-2)24-22(27)20-19(13-5-3-4-6-14(13)31-20)25-21(26)16-9-10-18(23)30-16/h3-11H,1-2H3,(H,24,27)(H,25,26)
InChIKeyGFXIFXJOFPWHKK-UHFFFAOYSA-N
MW485.29 g/mol
LogP5.31
Rot. Bonds6

About 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide (PubChem CID 16818188) has the molecular formula C22H17BrN2O6 and a molecular weight of 485.29 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
PubChem CID16818188
Molecular FormulaC22H17BrN2O6
Molecular Weight485.29 g/mol
Exact Mass484.03
IUPAC Name3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1OC
InChIInChI=1S/C22H17BrN2O6/c1-28-15-8-7-12(11-17(15)29-2)24-22(27)20-19(13-5-3-4-6-14(13)31-20)25-21(26)16-9-10-18(23)30-16/h3-11H,1-2H3,(H,24,27)(H,25,26)
InChIKeyGFXIFXJOFPWHKK-UHFFFAOYSA-N
XLogP5.31
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-bromofuran-2-carbonyl)amino]-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 16818067
N-(3,4-dimethoxyphenyl)-3-[(2-methylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16818095
N-(3,4-dimethoxyphenyl)-3-(thiophene-2-carbonylamino)-1-benzofuran-2-carboxamide
CID 16818189
5-bromo-N-[3-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 46488415
N-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16817375
N-(3-chloro-4-fluorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16817718
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
N-(3-benzyl-4-methoxyphenyl)-5-bromofuran-2-carboxamide
CID 42372295
3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 110829952
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2429730
N-(3,4-dimethylphenyl)-3-(furan-2-carbonylamino)-1-benzofuran-2-carboxamide
CID 7501964

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide (CID 16818188) is 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(Br)o2)cc1OC.
What is the InChIKey of 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
The InChIKey is GFXIFXJOFPWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O6/c1-28-15-8-7-12(11-17(15)29-2)24-22(27)20-19(13-5-3-4-6-14(13)31-20)25-21(26)16-9-10-18(23)30-16/h3-11H,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide?
3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide has a molecular weight of 485.29 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-carbonyl)amino]-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16818188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).