[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C18H21N3O6S — CID 9076517

About [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 9076517) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

• Compound Name: [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 9076517
• Molecular Formula: C18H21N3O6S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.12
• IUPAC Name: [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: COC(=O)CCCNC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
• InChI: InChI=1S/C18H21N3O6S/c1-10-14-16(20-11-5-4-8-21(11)17(14)24)28-15(10)18(25)27-9-12(22)19-7-3-6-13(23)26-2/h3-9H2,1-2H3,(H,19,22)
• InChIKey: XRJIFGSIGUUCIY-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 116.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 9076517) is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

What is the SMILES notation for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The canonical SMILES for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is COC(=O)CCCNC(=O)COC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3.

What is the InChIKey of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

The InChIKey is XRJIFGSIGUUCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-10-14-16(20-11-5-4-8-21(11)17(14)24)28-15(10)18(25)27-9-12(22)19-7-3-6-13(23)26-2/h3-9H2,1-2H3,(H,19,22).

What are the key properties of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 9076517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).