N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C35H35N3O5S — CID 19309812

About N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309812) has the molecular formula C35H35N3O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309812
• Molecular Formula: C35H35N3O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.23
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2cccc(OC)c2)c1
• InChI: InChI=1S/C35H35N3O5S/c1-4-32(35(41)37-26-16-11-18-28(22-26)42-3)44-29-19-12-17-27(23-29)36-34(40)30(38-33(39)24-13-7-6-8-14-24)21-25-15-9-10-20-31(25)43-5-2/h6-23,32H,4-5H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-21+
• InChIKey: SJTUOBVTPRFLCM-MWAVMZGNSA-N
• XLogP: 7.01
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309812) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(CC)C(=O)Nc2cccc(OC)c2)c1.

What is the InChIKey of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SJTUOBVTPRFLCM-MWAVMZGNSA-N. The full InChI is InChI=1S/C35H35N3O5S/c1-4-32(35(41)37-26-16-11-18-28(22-26)42-3)44-29-19-12-17-27(23-29)36-34(40)30(38-33(39)24-13-7-6-8-14-24)21-25-15-9-10-20-31(25)43-5-2/h6-23,32H,4-5H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-21+.

What are the key properties of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 609.75 g/mol, XLogP of 7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).