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

C23H17BrN4O2S — CID 1069485

IUPAC2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1
InChIInChI=1S/C23H17BrN4O2S/c1-2-30-17-9-5-15(6-10-17)21-18(11-25)22(27)28-23(19(21)12-26)31-13-20(29)14-3-7-16(24)8-4-14/h3-10H,2,13H2,1H3,(H2,27,28)
InChIKeyFJWVGNLDHPIIGW-UHFFFAOYSA-N
MW493.39 g/mol
LogP5.21
Rot. Bonds7

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

2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 1069485) has the molecular formula C23H17BrN4O2S and a molecular weight of 493.39 g/mol. Its IUPAC name is 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID1069485
Molecular FormulaC23H17BrN4O2S
Molecular Weight493.39 g/mol
Exact Mass492.03
IUPAC Name2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1
InChIInChI=1S/C23H17BrN4O2S/c1-2-30-17-9-5-15(6-10-17)21-18(11-25)22(27)28-23(19(21)12-26)31-13-20(29)14-3-7-16(24)8-4-14/h3-10H,2,13H2,1H3,(H2,27,28)
InChIKeyFJWVGNLDHPIIGW-UHFFFAOYSA-N
XLogP5.21
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile (CID 1069485) is 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile is CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(Br)cc3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FJWVGNLDHPIIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O2S/c1-2-30-17-9-5-15(6-10-17)21-18(11-25)22(27)28-23(19(21)12-26)31-13-20(29)14-3-7-16(24)8-4-14/h3-10H,2,13H2,1H3,(H2,27,28).
What are the key properties of 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 493.39 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1069485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).