2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole

C13H8Br2N2OS — CID 2744468

IUPAC2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1
InChIInChI=1S/C13H8Br2N2OS/c14-10-6-9(12(15)19-10)7-11-16-17-13(18-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRVZXBNLQHMNIKC-UHFFFAOYSA-N
MW400.10 g/mol
LogP4.91
Rot. Bonds3

About 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole

2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 2744468) has the molecular formula C13H8Br2N2OS and a molecular weight of 400.10 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID2744468
Molecular FormulaC13H8Br2N2OS
Molecular Weight400.10 g/mol
Exact Mass397.87
IUPAC Name2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESBrc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1
InChIInChI=1S/C13H8Br2N2OS/c14-10-6-9(12(15)19-10)7-11-16-17-13(18-11)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyRVZXBNLQHMNIKC-UHFFFAOYSA-N
XLogP4.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.10
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 2744468) is 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole is Brc1cc(Cc2nnc(-c3ccccc3)o2)c(Br)s1.
What is the InChIKey of 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RVZXBNLQHMNIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N2OS/c14-10-6-9(12(15)19-10)7-11-16-17-13(18-11)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 400.10 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromothiophen-3-yl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 2744468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).