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

C29H22Cl2N4O3S — CID 19319327

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19319327) has the molecular formula C29H22Cl2N4O3S and a molecular weight of 577.49 g/mol. Its IUPAC name is N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19319327
• Molecular Formula: C29H22Cl2N4O3S
• Molecular Weight: 577.49 g/mol
• Exact Mass: 576.08
• IUPAC Name: N-[(E)-1-(2,3-dichlorophenyl)-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\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)Nc1ccccn1
• InChI: InChI=1S/C29H22Cl2N4O3S/c30-23-13-6-10-20(27(23)31)16-24(34-28(37)19-8-2-1-3-9-19)29(38)33-21-11-7-12-22(17-21)39-18-26(36)35-25-14-4-5-15-32-25/h1-17H,18H2,(H,33,38)(H,34,37)(H,32,35,36)/b24-16+
• InChIKey: UYVMBOXJNWJCFW-LFVJCYFKSA-N
• XLogP: 6.53
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	6.53
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-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19319327) is N-[(E)-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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\c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)c1)Nc1ccccn1.

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

The InChIKey is UYVMBOXJNWJCFW-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H22Cl2N4O3S/c30-23-13-6-10-20(27(23)31)16-24(34-28(37)19-8-2-1-3-9-19)29(38)33-21-11-7-12-22(17-21)39-18-26(36)35-25-14-4-5-15-32-25/h1-17H,18H2,(H,33,38)(H,34,37)(H,32,35,36)/b24-16+.

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

N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 577.49 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).