N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C35H25Cl3N4O3S — CID 19713784

About N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713784) has the molecular formula C35H25Cl3N4O3S and a molecular weight of 688.04 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713784
• Molecular Formula: C35H25Cl3N4O3S
• Molecular Weight: 688.04 g/mol
• Exact Mass: 686.07
• IUPAC Name: N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H25Cl3N4O3S/c36-25-14-19-30(39-21-25)42-35(45)32(22-8-3-1-4-9-22)46-27-17-15-26(16-18-27)40-34(44)29(20-24-12-7-13-28(37)31(24)38)41-33(43)23-10-5-2-6-11-23/h1-21,32H,(H,40,44)(H,41,43)(H,39,42,45)/b29-20-
• InChIKey: AZBYVRYIQQTATQ-BRPDVVIDSA-N
• XLogP: 8.92
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.04
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19713784) is N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cn2)c2ccccc2)cc1)/C(=C/c1cccc(Cl)c1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is AZBYVRYIQQTATQ-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H25Cl3N4O3S/c36-25-14-19-30(39-21-25)42-35(45)32(22-8-3-1-4-9-22)46-27-17-15-26(16-18-27)40-34(44)29(20-24-12-7-13-28(37)31(24)38)41-33(43)23-10-5-2-6-11-23/h1-21,32H,(H,40,44)(H,41,43)(H,39,42,45)/b29-20-.

What are the key properties of N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 688.04 g/mol, XLogP of 8.92, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).