2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile

C21H13BrN4OS — CID 1068794

IUPAC2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H13BrN4OS/c22-15-8-6-13(7-9-15)18(27)12-28-21-17(11-24)19(14-4-2-1-3-5-14)16(10-23)20(25)26-21/h1-9H,12H2,(H2,25,26)
InChIKeyKNGQPNYSHKFOTO-UHFFFAOYSA-N
MW449.33 g/mol
LogP4.81
Rot. Bonds5

About 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 1068794) has the molecular formula C21H13BrN4OS and a molecular weight of 449.33 g/mol. Its IUPAC name is 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID1068794
Molecular FormulaC21H13BrN4OS
Molecular Weight449.33 g/mol
Exact Mass448.00
IUPAC Name2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C21H13BrN4OS/c22-15-8-6-13(7-9-15)18(27)12-28-21-17(11-24)19(14-4-2-1-3-5-14)16(10-23)20(25)26-21/h1-9H,12H2,(H2,25,26)
InChIKeyKNGQPNYSHKFOTO-UHFFFAOYSA-N
XLogP4.81
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile (CID 1068794) is 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is KNGQPNYSHKFOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4OS/c22-15-8-6-13(7-9-15)18(27)12-28-21-17(11-24)19(14-4-2-1-3-5-14)16(10-23)20(25)26-21/h1-9H,12H2,(H2,25,26).
What are the key properties of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 449.33 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1068794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).