(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide

C28H32N2O2S — CID 93111358

About (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide

(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide (PubChem CID 93111358) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
• PubChem CID: 93111358
• Molecular Formula: C28H32N2O2S
• Molecular Weight: 460.64 g/mol
• Exact Mass: 460.22
• IUPAC Name: (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
• SMILES: CC[C@H](C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C28H32N2O2S/c1-4-23(3)30(27(31)16-15-24-11-7-5-8-12-24)21-28(32)29(19-25-13-9-6-10-14-25)20-26-22(2)17-18-33-26/h5-18,23H,4,19-21H2,1-3H3/b16-15+/t23-/m0/s1
• InChIKey: QSJXDYLJYOIXSI-TVXVBNPNSA-N
• XLogP: 5.93
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide (CID 93111358) is (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide is CC[C@H](C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide?

The InChIKey is QSJXDYLJYOIXSI-TVXVBNPNSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-4-23(3)30(27(31)16-15-24-11-7-5-8-12-24)21-28(32)29(19-25-13-9-6-10-14-25)20-26-22(2)17-18-33-26/h5-18,23H,4,19-21H2,1-3H3/b16-15+/t23-/m0/s1.

What are the key properties of (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide?

(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 460.64 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 93111358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).