N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide

C11H12BrClN2OS — CID 104624709

IUPACN-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Br)c1)C1CCCCS1
InChIInChI=1S/C11H12BrClN2OS/c12-8-5-7(6-14-10(8)13)15-11(16)9-3-1-2-4-17-9/h5-6,9H,1-4H2,(H,15,16)
InChIKeyFLHPLFJOAWPDGO-UHFFFAOYSA-N
MW335.65 g/mol
LogP3.72
Rot. Bonds2

About N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide

N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide (PubChem CID 104624709) has the molecular formula C11H12BrClN2OS and a molecular weight of 335.65 g/mol. Its IUPAC name is N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide
PubChem CID104624709
Molecular FormulaC11H12BrClN2OS
Molecular Weight335.65 g/mol
Exact Mass333.95
IUPAC NameN-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide
SMILESO=C(Nc1cnc(Cl)c(Br)c1)C1CCCCS1
InChIInChI=1S/C11H12BrClN2OS/c12-8-5-7(6-14-10(8)13)15-11(16)9-3-1-2-4-17-9/h5-6,9H,1-4H2,(H,15,16)
InChIKeyFLHPLFJOAWPDGO-UHFFFAOYSA-N
XLogP3.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide?
The IUPAC name of N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide (CID 104624709) is N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide.
What is the SMILES notation for N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide?
The canonical SMILES for N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide is O=C(Nc1cnc(Cl)c(Br)c1)C1CCCCS1.
What is the InChIKey of N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide?
The InChIKey is FLHPLFJOAWPDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2OS/c12-8-5-7(6-14-10(8)13)15-11(16)9-3-1-2-4-17-9/h5-6,9H,1-4H2,(H,15,16).
What are the key properties of N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide?
N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide has a molecular weight of 335.65 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-6-chloro-3-pyridinyl)thiane-2-carboxamide is sourced from PubChem (CID 104624709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).