[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C17H19N3O4S — CID 17474864

About [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 17474864) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 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: [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 17474864
• Molecular Formula: C17H19N3O4S
• Molecular Weight: 361.42 g/mol
• Exact Mass: 361.11
• IUPAC Name: [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C17H19N3O4S/c1-8-12-15(19-11-4-3-7-20(11)16(12)22)25-13(8)17(23)24-9(2)14(21)18-10-5-6-10/h9-10H,3-7H2,1-2H3,(H,18,21)
• InChIKey: JWGBHQLAXOCJJW-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.42
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 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 [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 17474864) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 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 [1-(cyclopropylamino)-1-oxopropan-2-yl] 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 [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is Cc1c(C(=O)OC(C)C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 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 JWGBHQLAXOCJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-8-12-15(19-11-4-3-7-20(11)16(12)22)25-13(8)17(23)24-9(2)14(21)18-10-5-6-10/h9-10H,3-7H2,1-2H3,(H,18,21).

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

[1-(cyclopropylamino)-1-oxopropan-2-yl] 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 361.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 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 17474864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).