(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate

C12H8BrFN2O3S — CID 166340791

IUPAC(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate
SMILESNC(=O)c1ccc(C(=O)OCc2cc(Br)cnc2F)s1
InChIInChI=1S/C12H8BrFN2O3S/c13-7-3-6(10(14)16-4-7)5-19-12(18)9-2-1-8(20-9)11(15)17/h1-4H,5H2,(H2,15,17)
InChIKeyFJIZDEQGPNVOCL-UHFFFAOYSA-N
MW359.18 g/mol
LogP2.50
Rot. Bonds4

About (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate

(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate (PubChem CID 166340791) has the molecular formula C12H8BrFN2O3S and a molecular weight of 359.18 g/mol. Its IUPAC name is (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate.

Molecular Properties

Compound Name(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate
PubChem CID166340791
Molecular FormulaC12H8BrFN2O3S
Molecular Weight359.18 g/mol
Exact Mass357.94
IUPAC Name(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate
SMILESNC(=O)c1ccc(C(=O)OCc2cc(Br)cnc2F)s1
InChIInChI=1S/C12H8BrFN2O3S/c13-7-3-6(10(14)16-4-7)5-19-12(18)9-2-1-8(20-9)11(15)17/h1-4H,5H2,(H2,15,17)
InChIKeyFJIZDEQGPNVOCL-UHFFFAOYSA-N
XLogP2.50
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate?
The IUPAC name of (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate (CID 166340791) is (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate.
What is the SMILES notation for (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate?
The canonical SMILES for (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate is NC(=O)c1ccc(C(=O)OCc2cc(Br)cnc2F)s1.
What is the InChIKey of (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate?
The InChIKey is FJIZDEQGPNVOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O3S/c13-7-3-6(10(14)16-4-7)5-19-12(18)9-2-1-8(20-9)11(15)17/h1-4H,5H2,(H2,15,17).
What are the key properties of (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate?
(5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate has a molecular weight of 359.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-fluoro-3-pyridinyl)methyl 5-carbamoylthiophene-2-carboxylate is sourced from PubChem (CID 166340791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).