[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate

C13H7BrClN3O3S — CID 9201725

IUPAC[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Br)s2)o1)c1ccc(Cl)nc1
InChIInChI=1S/C13H7BrClN3O3S/c14-9-3-2-8(22-9)12-18-17-11(21-12)6-20-13(19)7-1-4-10(15)16-5-7/h1-5H,6H2
InChIKeyHIDDXAHDWPWGBV-UHFFFAOYSA-N
MW400.64 g/mol
LogP3.97
Rot. Bonds4

About [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate (PubChem CID 9201725) has the molecular formula C13H7BrClN3O3S and a molecular weight of 400.64 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
PubChem CID9201725
Molecular FormulaC13H7BrClN3O3S
Molecular Weight400.64 g/mol
Exact Mass398.91
IUPAC Name[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Br)s2)o1)c1ccc(Cl)nc1
InChIInChI=1S/C13H7BrClN3O3S/c14-9-3-2-8(22-9)12-18-17-11(21-12)6-20-13(19)7-1-4-10(15)16-5-7/h1-5H,6H2
InChIKeyHIDDXAHDWPWGBV-UHFFFAOYSA-N
XLogP3.97
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate?
The IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate (CID 9201725) is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate?
The canonical SMILES for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate is O=C(OCc1nnc(-c2ccc(Br)s2)o1)c1ccc(Cl)nc1.
What is the InChIKey of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate?
The InChIKey is HIDDXAHDWPWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClN3O3S/c14-9-3-2-8(22-9)12-18-17-11(21-12)6-20-13(19)7-1-4-10(15)16-5-7/h1-5H,6H2.
What are the key properties of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate?
[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl 6-chloropyridine-3-carboxylate has a molecular weight of 400.64 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 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 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 9201725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).