4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate

C21H13BrN2O4S — CID 2174975

IUPAC4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1
InChIInChI=1S/C21H13BrN2O4S/c22-16-9-7-14(8-10-16)19-23-24-21(28-19)29-12-4-3-11-26-20(25)18-13-15-5-1-2-6-17(15)27-18/h1-2,5-10,13H,11-12H2
InChIKeyYWLZJTNZMKYUIE-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.20
Rot. Bonds5

About 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate

4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate (PubChem CID 2174975) has the molecular formula C21H13BrN2O4S and a molecular weight of 469.32 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
PubChem CID2174975
Molecular FormulaC21H13BrN2O4S
Molecular Weight469.32 g/mol
Exact Mass467.98
IUPAC Name4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate
SMILESO=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1
InChIInChI=1S/C21H13BrN2O4S/c22-16-9-7-14(8-10-16)19-23-24-21(28-19)29-12-4-3-11-26-20(25)18-13-15-5-1-2-6-17(15)27-18/h1-2,5-10,13H,11-12H2
InChIKeyYWLZJTNZMKYUIE-UHFFFAOYSA-N
XLogP5.20
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate with MolForge

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Related Compounds

4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700
4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-fluorobenzoate
CID 3709073
4-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate
CID 4003493
4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 4-methoxybenzoate
CID 4590664
4-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl 4-chlorobenzoate
CID 4675130
1-(1-benzofuran-2-yl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7682773
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4019395
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-ethylphenyl)acetamide
CID 5026987
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 4239088

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
The IUPAC name of 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate (CID 2174975) is 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate is O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cc2ccccc2o1.
What is the InChIKey of 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
The InChIKey is YWLZJTNZMKYUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O4S/c22-16-9-7-14(8-10-16)19-23-24-21(28-19)29-12-4-3-11-26-20(25)18-13-15-5-1-2-6-17(15)27-18/h1-2,5-10,13H,11-12H2.
What are the key properties of 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate?
4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate has a molecular weight of 469.32 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 2174975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).