(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide

C28H29N3O6S — CID 6113614

About (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6113614) has the molecular formula C28H29N3O6S and a molecular weight of 535.62 g/mol. Its IUPAC name is (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 6113614
• Molecular Formula: C28H29N3O6S
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.18
• IUPAC Name: (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H29N3O6S/c1-20(2)15-29(27(32)12-8-21-5-9-23(10-6-21)31(34)35)18-28(33)30(17-24-4-3-13-38-24)16-22-7-11-25-26(14-22)37-19-36-25/h3-14,20H,15-19H2,1-2H3/b12-8+
• InChIKey: OWYICLMRTXUOBO-XYOKQWHBSA-N
• XLogP: 5.11
• TPSA: 102.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 6113614) is (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide is CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is OWYICLMRTXUOBO-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H29N3O6S/c1-20(2)15-29(27(32)12-8-21-5-9-23(10-6-21)31(34)35)18-28(33)30(17-24-4-3-13-38-24)16-22-7-11-25-26(14-22)37-19-36-25/h3-14,20H,15-19H2,1-2H3/b12-8+.

What are the key properties of (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 535.62 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6113614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).