(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

C23H26BrN3O4S — CID 17227686

About (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227686) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 17227686
• Molecular Formula: C23H26BrN3O4S
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.08
• IUPAC Name: (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1
• InChI: InChI=1S/C23H26BrN3O4S/c1-4-30-18-9-5-16(6-10-18)7-12-21(28)25-23(32)27-26-22(29)14-31-20-11-8-17(15(2)3)13-19(20)24/h5-13,15H,4,14H2,1-3H3,(H,26,29)(H2,25,27,28,32)/b12-7+
• InChIKey: HPRWXWJIEKAUHO-KPKJPENVSA-N
• XLogP: 4.09
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227686) is (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1.

What is the InChIKey of (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?

The InChIKey is HPRWXWJIEKAUHO-KPKJPENVSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-4-30-18-9-5-16(6-10-18)7-12-21(28)25-23(32)27-26-22(29)14-31-20-11-8-17(15(2)3)13-19(20)24/h5-13,15H,4,14H2,1-3H3,(H,26,29)(H2,25,27,28,32)/b12-7+.

What are the key properties of (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide?

(E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 520.45 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).