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

C38H35N3O4S — CID 19309805

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309805) has the molecular formula C38H35N3O4S and a molecular weight of 629.78 g/mol. Its IUPAC name is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19309805
• Molecular Formula: C38H35N3O4S
• Molecular Weight: 629.78 g/mol
• Exact Mass: 629.23
• IUPAC Name: N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-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)Nc2ccc3ccccc3c2)c1
• InChI: InChI=1S/C38H35N3O4S/c1-3-35(38(44)40-31-22-21-26-13-8-9-16-28(26)23-31)46-32-19-12-18-30(25-32)39-37(43)33(41-36(42)27-14-6-5-7-15-27)24-29-17-10-11-20-34(29)45-4-2/h5-25,35H,3-4H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-24+
• InChIKey: IRHUDNSPHOLCMZ-IWBSIUBASA-N
• XLogP: 8.16
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.78
LogP ≤ 5	8.16
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)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19309805) is N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-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-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-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)Nc2ccc3ccccc3c2)c1.

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

The InChIKey is IRHUDNSPHOLCMZ-IWBSIUBASA-N. The full InChI is InChI=1S/C38H35N3O4S/c1-3-35(38(44)40-31-22-21-26-13-8-9-16-28(26)23-31)46-32-19-12-18-30(25-32)39-37(43)33(41-36(42)27-14-6-5-7-15-27)24-29-17-10-11-20-34(29)45-4-2/h5-25,35H,3-4H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b33-24+.

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

N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 629.78 g/mol, XLogP of 8.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2-ethoxyphenyl)-3-[3-[1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).