N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

C27H30N2O2S — CID 4608074

About N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (PubChem CID 4608074) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• PubChem CID: 4608074
• Molecular Formula: C27H30N2O2S
• Molecular Weight: 446.62 g/mol
• Exact Mass: 446.20
• IUPAC Name: N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
• SMILES: CCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)C=Cc1ccccc1
• InChI: InChI=1S/C27H30N2O2S/c1-3-17-28(26(30)15-14-23-10-6-4-7-11-23)21-27(31)29(19-24-12-8-5-9-13-24)20-25-22(2)16-18-32-25/h4-16,18H,3,17,19-21H2,1-2H3
• InChIKey: VKGXHCJBEKFUPZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.62
LogP ≤ 5	5.54
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 N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The IUPAC name of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide (CID 4608074) is N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide.

What is the SMILES notation for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The canonical SMILES for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is CCCN(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

The InChIKey is VKGXHCJBEKFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-3-17-28(26(30)15-14-23-10-6-4-7-11-23)21-27(31)29(19-24-12-8-5-9-13-24)20-25-22(2)16-18-32-25/h4-16,18H,3,17,19-21H2,1-2H3.

What are the key properties of N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide?

N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide has a molecular weight of 446.62 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide is sourced from PubChem (CID 4608074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).