N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C40H29Cl2N3O3S — CID 19311584

About N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311584) has the molecular formula C40H29Cl2N3O3S and a molecular weight of 702.66 g/mol. Its IUPAC name is N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311584
• Molecular Formula: C40H29Cl2N3O3S
• Molecular Weight: 702.66 g/mol
• Exact Mass: 701.13
• IUPAC Name: N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H29Cl2N3O3S/c41-33-22-11-23-34(36(33)42)44-40(48)37(27-13-3-1-4-14-27)49-31-20-10-19-30(25-31)43-39(47)35(45-38(46)28-15-5-2-6-16-28)24-29-18-9-17-26-12-7-8-21-32(26)29/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)/b35-24+
• InChIKey: ZKRPJLGLNBZDRO-JWHWKPFMSA-N
• XLogP: 10.03
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.66
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 19311584) is N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)/C(=C\c1cccc2ccccc12)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZKRPJLGLNBZDRO-JWHWKPFMSA-N. The full InChI is InChI=1S/C40H29Cl2N3O3S/c41-33-22-11-23-34(36(33)42)44-40(48)37(27-13-3-1-4-14-27)49-31-20-10-19-30(25-31)43-39(47)35(45-38(46)28-15-5-2-6-16-28)24-29-18-9-17-26-12-7-8-21-32(26)29/h1-25,37H,(H,43,47)(H,44,48)(H,45,46)/b35-24+.

What are the key properties of N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 702.66 g/mol, XLogP of 10.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).