5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide

C18H12BrNO2 — CID 36663983

IUPAC5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C18H12BrNO2/c1-3-12-5-4-6-14(9-12)20-18(21)17-11(2)15-10-13(19)7-8-16(15)22-17/h1,4-10H,2H3,(H,20,21)
InChIKeyDNRHZVVDBSVNSR-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.74
Rot. Bonds2

About 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 36663983) has the molecular formula C18H12BrNO2 and a molecular weight of 354.20 g/mol. Its IUPAC name is 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID36663983
Molecular FormulaC18H12BrNO2
Molecular Weight354.20 g/mol
Exact Mass353.01
IUPAC Name5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESC#Cc1cccc(NC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C18H12BrNO2/c1-3-12-5-4-6-14(9-12)20-18(21)17-11(2)15-10-13(19)7-8-16(15)22-17/h1,4-10H,2H3,(H,20,21)
InChIKeyDNRHZVVDBSVNSR-UHFFFAOYSA-N
XLogP4.74
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-ethynylphenyl)-3-methylfuran-2-carboxamide
CID 47242813
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784
N-(1,3-benzodioxol-5-yl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2470869
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35181529
5-bromo-3-methyl-N-quinolin-8-yl-1-benzofuran-2-carboxamide
CID 9405214
5-bromo-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 39727003
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
5-bromo-3-methyl-N-[4-(trifluoromethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 2469337
5-bromo-N-(3-hydroxy-2-pyridinyl)-3-methyl-1-benzofuran-2-carboxamide
CID 18109302
5-bromo-3-methyl-N-(4-morpholin-4-ylphenyl)-1-benzofuran-2-carboxamide
CID 2107465
4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
CID 47278272

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide (CID 36663983) is 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide is C#Cc1cccc(NC(=O)c2oc3ccc(Br)cc3c2C)c1.
What is the InChIKey of 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is DNRHZVVDBSVNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2/c1-3-12-5-4-6-14(9-12)20-18(21)17-11(2)15-10-13(19)7-8-16(15)22-17/h1,4-10H,2H3,(H,20,21).
What are the key properties of 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 354.20 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethynylphenyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 36663983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).