N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C33H28N2O6S — CID 19301404

About N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301404) has the molecular formula C33H28N2O6S and a molecular weight of 580.66 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19301404
• Molecular Formula: C33H28N2O6S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.17
• IUPAC Name: N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc4c(c3)OCO4)c2)cc1
• InChI: InChI=1S/C33H28N2O6S/c1-2-39-26-14-11-22(12-15-26)17-28(35-32(37)23-7-4-3-5-8-23)33(38)34-25-9-6-10-27(19-25)42-20-29(36)24-13-16-30-31(18-24)41-21-40-30/h3-19H,2,20-21H2,1H3,(H,34,38)(H,35,37)/b28-17-
• InChIKey: ZXQPEXFFQPWDJS-QRQIAZFYSA-N
• XLogP: 6.20
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301404) is N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SCC(=O)c3ccc4c(c3)OCO4)c2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is ZXQPEXFFQPWDJS-QRQIAZFYSA-N. The full InChI is InChI=1S/C33H28N2O6S/c1-2-39-26-14-11-22(12-15-26)17-28(35-32(37)23-7-4-3-5-8-23)33(38)34-25-9-6-10-27(19-25)42-20-29(36)24-13-16-30-31(18-24)41-21-40-30/h3-19H,2,20-21H2,1H3,(H,34,38)(H,35,37)/b28-17-.

What are the key properties of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 580.66 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).