1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C25H26N4O4S — CID 162810900

About 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 162810900) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 162810900
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1
• InChI: InChI=1S/C25H26N4O4S/c1-33-22-7-3-2-6-19(22)26-25(32)27-20-8-9-21-17-11-16(14-29(21)24(20)31)13-28(15-17)23(30)12-18-5-4-10-34-18/h2-10,16-17H,11-15H2,1H3,(H2,26,27,32)/t16-,17-/m1/s1
• InChIKey: TVQKGDOSXKXCSU-IAGOWNOFSA-N
• XLogP: 3.75
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 162810900) is 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1.

What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is TVQKGDOSXKXCSU-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-33-22-7-3-2-6-19(22)26-25(32)27-20-8-9-21-17-11-16(14-29(21)24(20)31)13-28(15-17)23(30)12-18-5-4-10-34-18/h2-10,16-17H,11-15H2,1H3,(H2,26,27,32)/t16-,17-/m1/s1.

What are the key properties of 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 478.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 162810900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).