1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea

C17H20BrN3O3S — CID 51945229

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea (PubChem CID 51945229) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
• PubChem CID: 51945229
• Molecular Formula: C17H20BrN3O3S
• Molecular Weight: 426.34 g/mol
• Exact Mass: 425.04
• IUPAC Name: 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
• SMILES: CN(C)[C@H](CNC(=O)Nc1cc2c(cc1Br)OCCO2)c1cccs1
• InChI: InChI=1S/C17H20BrN3O3S/c1-21(2)13(16-4-3-7-25-16)10-19-17(22)20-12-9-15-14(8-11(12)18)23-5-6-24-15/h3-4,7-9,13H,5-6,10H2,1-2H3,(H2,19,20,22)/t13-/m1/s1
• InChIKey: BIPXLNYQWCMDTG-CYBMUJFWSA-N
• XLogP: 3.71
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.34
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea (CID 51945229) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea.

What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea is CN(C)[C@H](CNC(=O)Nc1cc2c(cc1Br)OCCO2)c1cccs1.

What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

The InChIKey is BIPXLNYQWCMDTG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-21(2)13(16-4-3-7-25-16)10-19-17(22)20-12-9-15-14(8-11(12)18)23-5-6-24-15/h3-4,7-9,13H,5-6,10H2,1-2H3,(H2,19,20,22)/t13-/m1/s1.

What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea?

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea has a molecular weight of 426.34 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea is sourced from PubChem (CID 51945229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).