5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide

C20H17BrN2O4 — CID 112841023

IUPAC5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NC1CCCc2occc21)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H17BrN2O4/c21-18-9-8-17(27-18)20(25)22-13-6-4-12(5-7-13)19(24)23-15-2-1-3-16-14(15)10-11-26-16/h4-11,15H,1-3H2,(H,22,25)(H,23,24)
InChIKeyKNZTZPXRAASYEQ-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.69
Rot. Bonds4

About 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide (PubChem CID 112841023) has the molecular formula C20H17BrN2O4 and a molecular weight of 429.27 g/mol. Its IUPAC name is 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide
PubChem CID112841023
Molecular FormulaC20H17BrN2O4
Molecular Weight429.27 g/mol
Exact Mass428.04
IUPAC Name5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide
SMILESO=C(NC1CCCc2occc21)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C20H17BrN2O4/c21-18-9-8-17(27-18)20(25)22-13-6-4-12(5-7-13)19(24)23-15-2-1-3-16-14(15)10-11-26-16/h4-11,15H,1-3H2,(H,22,25)(H,23,24)
InChIKeyKNZTZPXRAASYEQ-UHFFFAOYSA-N
XLogP4.69
TPSA84.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide with MolForge

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Related Compounds

5-bromo-N-[4-(cyclopropylcarbamoyl)phenyl]furan-2-carboxamide
CID 51299744
3-amino-4-bromo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 107813044
1-(4-ethylphenyl)-3-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)urea
CID 78891853
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 86923838
1-phenyl-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 941313
2,4,5-trimethyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]furan-3-carboxamide
CID 95383153
3-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923832
6-propan-2-yloxy-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyridine-3-carboxamide
CID 86986073
cyclohexyl 4-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 1407181
5-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 60734129
4-[3-oxo-3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propyl]benzoic acid
CID 75513274
4-(3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzamide
CID 86923847

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide (CID 112841023) is 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide is O=C(NC1CCCc2occc21)c1ccc(NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide?
The InChIKey is KNZTZPXRAASYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4/c21-18-9-8-17(27-18)20(25)22-13-6-4-12(5-7-13)19(24)23-15-2-1-3-16-14(15)10-11-26-16/h4-11,15H,1-3H2,(H,22,25)(H,23,24).
What are the key properties of 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide has a molecular weight of 429.27 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylcarbamoyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 112841023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).