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

C20H16N4O4S — CID 7583880

About [2-(4-cyanoanilino)-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-cyanoanilino)-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 7583880) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-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-cyanoanilino)-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: 7583880
• Molecular Formula: C20H16N4O4S
• Molecular Weight: 408.44 g/mol
• Exact Mass: 408.09
• IUPAC Name: [2-(4-cyanoanilino)-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: Cc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C20H16N4O4S/c1-11-16-18(23-14-3-2-8-24(14)19(16)26)29-17(11)20(27)28-10-15(25)22-13-6-4-12(9-21)5-7-13/h4-7H,2-3,8,10H2,1H3,(H,22,25)
• InChIKey: UZSZVZXLTBMXRT-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-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-cyanoanilino)-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 7583880) is [2-(4-cyanoanilino)-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-cyanoanilino)-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-cyanoanilino)-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 Cc1c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [2-(4-cyanoanilino)-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 UZSZVZXLTBMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-11-16-18(23-14-3-2-8-24(14)19(16)26)29-17(11)20(27)28-10-15(25)22-13-6-4-12(9-21)5-7-13/h4-7H,2-3,8,10H2,1H3,(H,22,25).

What are the key properties of [2-(4-cyanoanilino)-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-cyanoanilino)-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 408.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-cyanoanilino)-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 7583880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).