N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C39H37N3O3S — CID 19311529

About N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19311529) has the molecular formula C39H37N3O3S and a molecular weight of 627.81 g/mol. Its IUPAC name is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19311529
• Molecular Formula: C39H37N3O3S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1
• InChI: InChI=1S/C39H37N3O3S/c1-4-36(39(45)40-31-22-20-27(21-23-31)26(2)3)46-33-18-11-17-32(25-33)41-38(44)35(42-37(43)29-13-6-5-7-14-29)24-30-16-10-15-28-12-8-9-19-34(28)30/h5-26,36H,4H2,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b35-24+
• InChIKey: TWBCRNQYWVPGCH-JWHWKPFMSA-N
• XLogP: 8.88
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	3
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-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19311529) is N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cccc3ccccc23)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(C(C)C)cc1.

What is the InChIKey of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is TWBCRNQYWVPGCH-JWHWKPFMSA-N. The full InChI is InChI=1S/C39H37N3O3S/c1-4-36(39(45)40-31-22-20-27(21-23-31)26(2)3)46-33-18-11-17-32(25-33)41-38(44)35(42-37(43)29-13-6-5-7-14-29)24-30-16-10-15-28-12-8-9-19-34(28)30/h5-26,36H,4H2,1-3H3,(H,40,45)(H,41,44)(H,42,43)/b35-24+.

What are the key properties of N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 627.81 g/mol, XLogP of 8.88, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-naphthalen-1-yl-3-oxo-3-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).