2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile

C29H16ClN5O3S — CID 58739707

About 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 58739707) has the molecular formula C29H16ClN5O3S and a molecular weight of 550.00 g/mol. Its IUPAC name is 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile
• PubChem CID: 58739707
• Molecular Formula: C29H16ClN5O3S
• Molecular Weight: 550.00 g/mol
• Exact Mass: 549.07
• IUPAC Name: 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SC(C(=O)c2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1-c1ccccc1Cl
• InChI: InChI=1S/C29H16ClN5O3S/c30-22-13-7-6-12-19(22)23-20(14-31)25(33)34-26(21(23)15-32)39-29(24(36)16-8-2-1-3-9-16)35-27(37)17-10-4-5-11-18(17)28(35)38/h1-13,29H,(H2,33,34)
• InChIKey: JPGHQXGAHZQJSY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 140.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.00
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 58739707) is 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SC(C(=O)c2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1-c1ccccc1Cl.

What is the InChIKey of 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile?

The InChIKey is JPGHQXGAHZQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClN5O3S/c30-22-13-7-6-12-19(22)23-20(14-31)25(33)34-26(21(23)15-32)39-29(24(36)16-8-2-1-3-9-16)35-27(37)17-10-4-5-11-18(17)28(35)38/h1-13,29H,(H2,33,34).

What are the key properties of 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile?

2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 550.00 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(2-chlorophenyl)-6-[1-(1,3-dioxoisoindol-2-yl)-2-oxo-2-phenylethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).