2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

C23H17BrN4O2S — CID 58739823

IUPAC2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)c3ccc(Br)cc3)c2C#N)cc1
InChIInChI=1S/C23H17BrN4O2S/c1-13(21(29)15-3-7-16(24)8-4-15)31-23-19(12-26)20(18(11-25)22(27)28-23)14-5-9-17(30-2)10-6-14/h3-10,13H,1-2H3,(H2,27,28)
InChIKeyBDZJHLDAGWMTGC-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.21
Rot. Bonds6

About 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739823) has the molecular formula C23H17BrN4O2S and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739823
Molecular FormulaC23H17BrN4O2S
Molecular Weight493.39 g/mol
Exact Mass492.03
IUPAC Name2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)c3ccc(Br)cc3)c2C#N)cc1
InChIInChI=1S/C23H17BrN4O2S/c1-13(21(29)15-3-7-16(24)8-4-15)31-23-19(12-26)20(18(11-25)22(27)28-23)14-5-9-17(30-2)10-6-14/h3-10,13H,1-2H3,(H2,27,28)
InChIKeyBDZJHLDAGWMTGC-UHFFFAOYSA-N
XLogP5.21
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739823) is 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)c3ccc(Br)cc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is BDZJHLDAGWMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O2S/c1-13(21(29)15-3-7-16(24)8-4-15)31-23-19(12-26)20(18(11-25)22(27)28-23)14-5-9-17(30-2)10-6-14/h3-10,13H,1-2H3,(H2,27,28).
What are the key properties of 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 493.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-(4-bromophenyl)-1-oxopropan-2-yl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).