(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate

C13H9BrN2O3S — CID 9292901

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H9BrN2O3S/c14-8-4-10(15-5-8)13(17)19-7-9-6-18-12(16-9)11-2-1-3-20-11/h1-6,15H,7H2
InChIKeyLEWXXBGROOJOTR-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.85
Rot. Bonds4

About (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 9292901) has the molecular formula C13H9BrN2O3S and a molecular weight of 353.20 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID9292901
Molecular FormulaC13H9BrN2O3S
Molecular Weight353.20 g/mol
Exact Mass351.95
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1coc(-c2cccs2)n1)c1cc(Br)c[nH]1
InChIInChI=1S/C13H9BrN2O3S/c14-8-4-10(15-5-8)13(17)19-7-9-6-18-12(16-9)11-2-1-3-20-11/h1-6,15H,7H2
InChIKeyLEWXXBGROOJOTR-UHFFFAOYSA-N
XLogP3.85
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175460
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166865
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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate (CID 9292901) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate is O=C(OCc1coc(-c2cccs2)n1)c1cc(Br)c[nH]1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is LEWXXBGROOJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O3S/c14-8-4-10(15-5-8)13(17)19-7-9-6-18-12(16-9)11-2-1-3-20-11/h1-6,15H,7H2.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 353.20 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9292901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).