1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea

C21H20N4O5S — CID 51112856

About 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea

1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 51112856) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea
• PubChem CID: 51112856
• Molecular Formula: C21H20N4O5S
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.12
• IUPAC Name: 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea
• SMILES: COc1ccc(CNC(=O)NNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1
• InChI: InChI=1S/C21H20N4O5S/c1-30-16-10-8-14(9-11-16)12-22-21(27)24-23-19(26)13-25-17-6-2-4-15-5-3-7-18(20(15)17)31(25,28)29/h2-11H,12-13H2,1H3,(H,23,26)(H2,22,24,27)
• InChIKey: TYPVCBBMWPBVOQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea?

The IUPAC name of 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea (CID 51112856) is 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea?

The canonical SMILES for 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NNC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1.

What is the InChIKey of 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea?

The InChIKey is TYPVCBBMWPBVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-30-16-10-8-14(9-11-16)12-22-21(27)24-23-19(26)13-25-17-6-2-4-15-5-3-7-18(20(15)17)31(25,28)29/h2-11H,12-13H2,1H3,(H,23,26)(H2,22,24,27).

What are the key properties of 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea?

1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 440.48 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 51112856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).