N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C36H37N3O4S — CID 22187077

About N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187077) has the molecular formula C36H37N3O4S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187077
• Molecular Formula: C36H37N3O4S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.25
• IUPAC Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2c(C)cccc2CC)cc1
• InChI: InChI=1S/C36H37N3O4S/c1-5-26-17-12-13-24(3)33(26)39-34(40)25(4)44-30-21-19-29(20-22-30)37-36(42)31(38-35(41)27-14-8-7-9-15-27)23-28-16-10-11-18-32(28)43-6-2/h7-23,25H,5-6H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/b31-23-
• InChIKey: DECMSOQGSOBLJH-SXBRIOAWSA-N
• XLogP: 7.49
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	7.49
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-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187077) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)Nc2c(C)cccc2CC)cc1.

What is the InChIKey of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is DECMSOQGSOBLJH-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H37N3O4S/c1-5-26-17-12-13-24(3)33(26)39-34(40)25(4)44-30-21-19-29(20-22-30)37-36(42)31(38-35(41)27-14-8-7-9-15-27)23-28-16-10-11-18-32(28)43-6-2/h7-23,25H,5-6H2,1-4H3,(H,37,42)(H,38,41)(H,39,40)/b31-23-.

What are the key properties of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 607.78 g/mol, XLogP of 7.49, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).