N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C29H23N5O5S — CID 19320623

About N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19320623) has the molecular formula C29H23N5O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19320623
• Molecular Formula: C29H23N5O5S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1ccccn1
• InChI: InChI=1S/C29H23N5O5S/c35-27(33-26-11-4-5-16-30-26)19-40-24-10-6-9-22(18-24)31-29(37)25(32-28(36)21-7-2-1-3-8-21)17-20-12-14-23(15-13-20)34(38)39/h1-18H,19H2,(H,31,37)(H,32,36)(H,30,33,35)/b25-17+
• InChIKey: LZHFSSCTFCTEKY-KOEQRZSOSA-N
• XLogP: 5.13
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19320623) is N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)Nc1ccccn1.

What is the InChIKey of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is LZHFSSCTFCTEKY-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H23N5O5S/c35-27(33-26-11-4-5-16-30-26)19-40-24-10-6-9-22(18-24)31-29(37)25(32-28(36)21-7-2-1-3-8-21)17-20-12-14-23(15-13-20)34(38)39/h1-18H,19H2,(H,31,37)(H,32,36)(H,30,33,35)/b25-17+.

What are the key properties of N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 553.60 g/mol, XLogP of 5.13, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(4-nitrophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).