N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine

C16H13BrN2S — CID 44826047

IUPACN-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine
SMILESCc1ccc(Nc2ccc(-c3ccncc3)s2)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c1-11-2-3-14(13(17)10-11)19-16-5-4-15(20-16)12-6-8-18-9-7-12/h2-10,19H,1H3
InChIKeyZKFQAAFZJRVIBR-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.62
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine

N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine (PubChem CID 44826047) has the molecular formula C16H13BrN2S and a molecular weight of 345.27 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine
PubChem CID44826047
Molecular FormulaC16H13BrN2S
Molecular Weight345.27 g/mol
Exact Mass344.00
IUPAC NameN-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine
SMILESCc1ccc(Nc2ccc(-c3ccncc3)s2)c(Br)c1
InChIInChI=1S/C16H13BrN2S/c1-11-2-3-14(13(17)10-11)19-16-5-4-15(20-16)12-6-8-18-9-7-12/h2-10,19H,1H3
InChIKeyZKFQAAFZJRVIBR-UHFFFAOYSA-N
XLogP5.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine?
The IUPAC name of N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine (CID 44826047) is N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine is Cc1ccc(Nc2ccc(-c3ccncc3)s2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine?
The InChIKey is ZKFQAAFZJRVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S/c1-11-2-3-14(13(17)10-11)19-16-5-4-15(20-16)12-6-8-18-9-7-12/h2-10,19H,1H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine?
N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine has a molecular weight of 345.27 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-5-pyridin-4-ylthiophen-2-amine is sourced from PubChem (CID 44826047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).