N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C35H27BrN4O3S — CID 19321523

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19321523) has the molecular formula C35H27BrN4O3S and a molecular weight of 663.60 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19321523
• Molecular Formula: C35H27BrN4O3S
• Molecular Weight: 663.60 g/mol
• Exact Mass: 662.10
• IUPAC Name: N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2ccccn2)c2ccccc2)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C35H27BrN4O3S/c36-27-19-17-24(18-20-27)22-30(39-33(41)26-12-5-2-6-13-26)34(42)38-28-14-9-15-29(23-28)44-32(25-10-3-1-4-11-25)35(43)40-31-16-7-8-21-37-31/h1-23,32H,(H,38,42)(H,39,41)(H,37,40,43)/b30-22-
• InChIKey: RDOYRHAEFWXVHA-SWKFRHMKSA-N
• XLogP: 7.73
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.60
LogP ≤ 5	7.73
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)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19321523) is N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccccn2)c2ccccc2)c1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.

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

The InChIKey is RDOYRHAEFWXVHA-SWKFRHMKSA-N. The full InChI is InChI=1S/C35H27BrN4O3S/c36-27-19-17-24(18-20-27)22-30(39-33(41)26-12-5-2-6-13-26)34(42)38-28-14-9-15-29(23-28)44-32(25-10-3-1-4-11-25)35(43)40-31-16-7-8-21-37-31/h1-23,32H,(H,38,42)(H,39,41)(H,37,40,43)/b30-22-.

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

N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 663.60 g/mol, XLogP of 7.73, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).