N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C42H35N3O3S — CID 19300711

About N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19300711) has the molecular formula C42H35N3O3S and a molecular weight of 661.83 g/mol. Its IUPAC name is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19300711
• Molecular Formula: C42H35N3O3S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.24
• IUPAC Name: N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H35N3O3S/c1-2-39(42(48)45(34-22-8-4-9-23-34)35-24-10-5-11-25-35)49-36-26-15-21-33(29-36)43-41(47)38(44-40(46)31-17-6-3-7-18-31)28-32-20-14-19-30-16-12-13-27-37(30)32/h3-29,39H,2H2,1H3,(H,43,47)(H,44,46)/b38-28-
• InChIKey: VKJCELMAKFJKAI-AWYAZMPSSA-N
• XLogP: 9.48
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19300711) is N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)N(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is VKJCELMAKFJKAI-AWYAZMPSSA-N. The full InChI is InChI=1S/C42H35N3O3S/c1-2-39(42(48)45(34-22-8-4-9-23-34)35-24-10-5-11-25-35)49-36-26-15-21-33(29-36)43-41(47)38(44-40(46)31-17-6-3-7-18-31)28-32-20-14-19-30-16-12-13-27-37(30)32/h3-29,39H,2H2,1H3,(H,43,47)(H,44,46)/b38-28-.

What are the key properties of N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 661.83 g/mol, XLogP of 9.48, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(N-phenylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).