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

C14H13N3O3S — CID 7583709

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

[(1S)-1-cyanoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 7583709) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 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: [(1S)-1-cyanoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
• PubChem CID: 7583709
• Molecular Formula: C14H13N3O3S
• Molecular Weight: 303.34 g/mol
• Exact Mass: 303.07
• IUPAC Name: [(1S)-1-cyanoethyl] 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](C)C#N)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C14H13N3O3S/c1-7(6-15)20-14(19)11-8(2)10-12(21-11)16-9-4-3-5-17(9)13(10)18/h7H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: KLXHKZDSAHZBLL-ZETCQYMHSA-N
• XLogP: 1.78
• TPSA: 84.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	303.34
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 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 [(1S)-1-cyanoethyl] 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 7583709) is [(1S)-1-cyanoethyl] 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 [(1S)-1-cyanoethyl] 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 [(1S)-1-cyanoethyl] 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](C)C#N)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [(1S)-1-cyanoethyl] 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 KLXHKZDSAHZBLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-7(6-15)20-14(19)11-8(2)10-12(21-11)16-9-4-3-5-17(9)13(10)18/h7H,3-5H2,1-2H3/t7-/m0/s1.

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

[(1S)-1-cyanoethyl] 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 303.34 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyanoethyl] 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 7583709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).