3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C28H23Br2N3O4S — CID 17073163

About 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 17073163) has the molecular formula C28H23Br2N3O4S and a molecular weight of 657.38 g/mol. Its IUPAC name is 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
• PubChem CID: 17073163
• Molecular Formula: C28H23Br2N3O4S
• Molecular Weight: 657.38 g/mol
• Exact Mass: 654.98
• IUPAC Name: 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
• SMILES: O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
• InChI: InChI=1S/C28H23Br2N3O4S/c29-22-16-20(11-12-23(22)36-15-14-18-6-2-1-3-7-18)27(35)31-28(38)33-32-25(34)17-37-24-13-10-19-8-4-5-9-21(19)26(24)30/h1-13,16H,14-15,17H2,(H,32,34)(H2,31,33,35,38)
• InChIKey: VQEWNXZZUCKIIM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.38
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The IUPAC name of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 17073163) is 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The canonical SMILES for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(COc1ccc2ccccc2c1Br)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.

What is the InChIKey of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

The InChIKey is VQEWNXZZUCKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2N3O4S/c29-22-16-20(11-12-23(22)36-15-14-18-6-2-1-3-7-18)27(35)31-28(38)33-32-25(34)17-37-24-13-10-19-8-4-5-9-21(19)26(24)30/h1-13,16H,14-15,17H2,(H,32,34)(H2,31,33,35,38).

What are the key properties of 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?

3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 657.38 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17073163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).