[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

C14H10BrN3O4S — CID 9386459

IUPAC[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H10BrN3O4S/c1-7(19)8-4-9(16-5-8)14(20)21-6-12-17-18-13(22-12)10-2-3-11(15)23-10/h2-5,16H,6H2,1H3
InChIKeyFILCMLTVZNYJPY-UHFFFAOYSA-N
MW396.22 g/mol
LogP3.45
Rot. Bonds5

About [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9386459) has the molecular formula C14H10BrN3O4S and a molecular weight of 396.22 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9386459
Molecular FormulaC14H10BrN3O4S
Molecular Weight396.22 g/mol
Exact Mass394.96
IUPAC Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)c1
InChIInChI=1S/C14H10BrN3O4S/c1-7(19)8-4-9(16-5-8)14(20)21-6-12-17-18-13(22-12)10-2-3-11(15)23-10/h2-5,16H,6H2,1H3
InChIKeyFILCMLTVZNYJPY-UHFFFAOYSA-N
XLogP3.45
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethylbenzoate
CID 9230129
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
CID 9201725
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxybenzoate
CID 9197367
4-O-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015521
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 24649039
N-[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]acetamide
CID 9353822
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 5-bromothiophene-2-carboxylate
CID 18085468
ethyl 5-(5-bromothiophen-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112685416
(5-methoxycarbonylfuran-2-yl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385786
[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]-phenylmethanone
CID 38903601
(2,6-dichlorophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385397
(2-cyanophenyl)methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386135

Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate (CID 9386459) is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCc2nnc(-c3ccc(Br)s3)o2)c1.
What is the InChIKey of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is FILCMLTVZNYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4S/c1-7(19)8-4-9(16-5-8)14(20)21-6-12-17-18-13(22-12)10-2-3-11(15)23-10/h2-5,16H,6H2,1H3.
What are the key properties of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate?
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 396.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9386459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).