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

C15H14N2O5S — CID 7583799

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

[(3S)-2-oxooxolan-3-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 7583799) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-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: [(3S)-2-oxooxolan-3-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: 7583799
• Molecular Formula: C15H14N2O5S
• Molecular Weight: 334.35 g/mol
• Exact Mass: 334.06
• IUPAC Name: [(3S)-2-oxooxolan-3-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)O[C@H]2CCOC2=O)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C15H14N2O5S/c1-7-10-12(16-9-3-2-5-17(9)13(10)18)23-11(7)15(20)22-8-4-6-21-14(8)19/h8H,2-6H2,1H3/t8-/m0/s1
• InChIKey: ORIBCKONZPBVBB-QMMMGPOBSA-N
• XLogP: 1.18
• TPSA: 87.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.35
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-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 [(3S)-2-oxooxolan-3-yl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583799) is [(3S)-2-oxooxolan-3-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 [(3S)-2-oxooxolan-3-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 [(3S)-2-oxooxolan-3-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)O[C@H]2CCOC2=O)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [(3S)-2-oxooxolan-3-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 ORIBCKONZPBVBB-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-7-10-12(16-9-3-2-5-17(9)13(10)18)23-11(7)15(20)22-8-4-6-21-14(8)19/h8H,2-6H2,1H3/t8-/m0/s1.

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

[(3S)-2-oxooxolan-3-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 334.35 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-oxooxolan-3-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 7583799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).