N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C37H33N3O4S — CID 22187068

About N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22187068) has the molecular formula C37H33N3O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 22187068
• Molecular Formula: C37H33N3O4S
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.22
• IUPAC Name: N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-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)Nc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C37H33N3O4S/c1-3-44-34-16-10-9-15-29(34)24-33(40-36(42)27-12-5-4-6-13-27)37(43)38-30-19-21-32(22-20-30)45-25(2)35(41)39-31-18-17-26-11-7-8-14-28(26)23-31/h4-25H,3H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b33-24-
• InChIKey: UZGHQZZYAHDYGB-GIBOGKFOSA-N
• XLogP: 7.77
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	7.77
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-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22187068) is N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-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)Nc2ccc3ccccc3c2)cc1.

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

The InChIKey is UZGHQZZYAHDYGB-GIBOGKFOSA-N. The full InChI is InChI=1S/C37H33N3O4S/c1-3-44-34-16-10-9-15-29(34)24-33(40-36(42)27-12-5-4-6-13-27)37(43)38-30-19-21-32(22-20-30)45-25(2)35(41)39-31-18-17-26-11-7-8-14-28(26)23-31/h4-25H,3H2,1-2H3,(H,38,43)(H,39,41)(H,40,42)/b33-24-.

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

N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 615.76 g/mol, XLogP of 7.77, 11 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-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22187068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).