[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate

C29H21N3O5S — CID 19059814

About [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 19059814) has the molecular formula C29H21N3O5S and a molecular weight of 523.57 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

• Compound Name: [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate
• PubChem CID: 19059814
• Molecular Formula: C29H21N3O5S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.12
• IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate
• SMILES: N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H21N3O5S/c30-18-25-24(20-7-3-1-4-8-20)17-26(21-9-5-2-6-10-21)31-29(25)38-16-15-28(34)37-19-27(33)22-11-13-23(14-12-22)32(35)36/h1-14,17H,15-16,19H2
• InChIKey: WQZUNXFHPPXTFB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 123.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?

The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate (CID 19059814) is [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate.

What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?

The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?

The InChIKey is WQZUNXFHPPXTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O5S/c30-18-25-24(20-7-3-1-4-8-20)17-26(21-9-5-2-6-10-21)31-29(25)38-16-15-28(34)37-19-27(33)22-11-13-23(14-12-22)32(35)36/h1-14,17H,15-16,19H2.

What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate?

[2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 523.57 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-nitrophenyl)-2-oxoethyl] 3-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 19059814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).