2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C32H26N4O2S2 — CID 3111095

About 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3111095) has the molecular formula C32H26N4O2S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
• PubChem CID: 3111095
• Molecular Formula: C32H26N4O2S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.15
• IUPAC Name: 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
• SMILES: Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(-c3ccc(C(=O)CSc4nc(C)cc(C)c4C#N)cc3)cc2)n1
• InChI: InChI=1S/C32H26N4O2S2/c1-19-13-21(3)35-31(27(19)15-33)39-17-29(37)25-9-5-23(6-10-25)24-7-11-26(12-8-24)30(38)18-40-32-28(16-34)20(2)14-22(4)36-32/h5-14H,17-18H2,1-4H3
• InChIKey: VBQNXFFTMAXUNE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 107.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?

The IUPAC name of 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 3111095) is 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?

The canonical SMILES for 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(-c3ccc(C(=O)CSc4nc(C)cc(C)c4C#N)cc3)cc2)n1.

What is the InChIKey of 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?

The InChIKey is VBQNXFFTMAXUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2S2/c1-19-13-21(3)35-31(27(19)15-33)39-17-29(37)25-9-5-23(6-10-25)24-7-11-26(12-8-24)30(38)18-40-32-28(16-34)20(2)14-22(4)36-32/h5-14H,17-18H2,1-4H3.

What are the key properties of 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?

2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 562.72 g/mol, XLogP of 7.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3111095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).