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

C22H15BrN4O2S — CID 58739846

IUPAC2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccc(Br)c3)c2C#N)cc1
InChIInChI=1S/C22H15BrN4O2S/c1-29-16-7-5-13(6-8-16)20-17(10-24)21(26)27-22(18(20)11-25)30-12-19(28)14-3-2-4-15(23)9-14/h2-9H,12H2,1H3,(H2,26,27)
InChIKeyRMNKPRBGBSXJCG-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.82
Rot. Bonds6

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

2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739846) has the molecular formula C22H15BrN4O2S and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739846
Molecular FormulaC22H15BrN4O2S
Molecular Weight479.36 g/mol
Exact Mass478.01
IUPAC Name2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccc(Br)c3)c2C#N)cc1
InChIInChI=1S/C22H15BrN4O2S/c1-29-16-7-5-13(6-8-16)20-17(10-24)21(26)27-22(18(20)11-25)30-12-19(28)14-3-2-4-15(23)9-14/h2-9H,12H2,1H3,(H2,26,27)
InChIKeyRMNKPRBGBSXJCG-UHFFFAOYSA-N
XLogP4.82
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 58739846) is 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccc(Br)c3)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is RMNKPRBGBSXJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O2S/c1-29-16-7-5-13(6-8-16)20-17(10-24)21(26)27-22(18(20)11-25)30-12-19(28)14-3-2-4-15(23)9-14/h2-9H,12H2,1H3,(H2,26,27).
What are the key properties of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 479.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).