N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C34H32ClN3O4S — CID 19309926

About N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309926) has the molecular formula C34H32ClN3O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309926
• Molecular Formula: C34H32ClN3O4S
• Molecular Weight: 614.17 g/mol
• Exact Mass: 613.18
• IUPAC Name: N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1
• InChI: InChI=1S/C34H32ClN3O4S/c1-4-42-28-17-14-24(15-18-28)19-31(38-33(40)25-9-6-5-7-10-25)34(41)37-26-11-8-12-29(20-26)43-23(3)32(39)36-27-16-13-22(2)30(35)21-27/h5-21,23H,4H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/b31-19+
• InChIKey: HDPSPWZSPWSJTA-ZCTHSVRISA-N
• XLogP: 7.58
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.17
LogP ≤ 5	7.58
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)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309926) is N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1.

What is the InChIKey of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HDPSPWZSPWSJTA-ZCTHSVRISA-N. The full InChI is InChI=1S/C34H32ClN3O4S/c1-4-42-28-17-14-24(15-18-28)19-31(38-33(40)25-9-6-5-7-10-25)34(41)37-26-11-8-12-29(20-26)43-23(3)32(39)36-27-16-13-22(2)30(35)21-27/h5-21,23H,4H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/b31-19+.

What are the key properties of N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.17 g/mol, XLogP of 7.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).