5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile

C11H8BrN3S — CID 115925174

IUPAC5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)nc2)c1
InChIInChI=1S/C11H8BrN3S/c12-11-2-1-9(5-15-11)14-6-10-3-8(4-13)7-16-10/h1-3,5,7,14H,6H2
InChIKeyWOSSDGGHQKLMLE-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.39
Rot. Bonds3

About 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile

5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile (PubChem CID 115925174) has the molecular formula C11H8BrN3S and a molecular weight of 294.18 g/mol. Its IUPAC name is 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
PubChem CID115925174
Molecular FormulaC11H8BrN3S
Molecular Weight294.18 g/mol
Exact Mass292.96
IUPAC Name5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNc2ccc(Br)nc2)c1
InChIInChI=1S/C11H8BrN3S/c12-11-2-1-9(5-15-11)14-6-10-3-8(4-13)7-16-10/h1-3,5,7,14H,6H2
InChIKeyWOSSDGGHQKLMLE-UHFFFAOYSA-N
XLogP3.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile (CID 115925174) is 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNc2ccc(Br)nc2)c1.
What is the InChIKey of 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
The InChIKey is WOSSDGGHQKLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S/c12-11-2-1-9(5-15-11)14-6-10-3-8(4-13)7-16-10/h1-3,5,7,14H,6H2.
What are the key properties of 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile?
5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile has a molecular weight of 294.18 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-bromo-3-pyridinyl)amino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 115925174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).