[2-[2-cyanoethyl(methyl)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

C17H18N4O4S — CID 7583590

About [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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 7583590) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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: 7583590
• Molecular Formula: C17H18N4O4S
• Molecular Weight: 374.42 g/mol
• Exact Mass: 374.10
• IUPAC Name: [2-[2-cyanoethyl(methyl)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: Cc1c(C(=O)OCC(=O)N(C)CCC#N)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C17H18N4O4S/c1-10-13-15(19-11-5-3-8-21(11)16(13)23)26-14(10)17(24)25-9-12(22)20(2)7-4-6-18/h3-5,7-9H2,1-2H3
• InChIKey: YNQFABYUCSUIHB-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 105.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.42
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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 7583590) is [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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 Cc1c(C(=O)OCC(=O)N(C)CCC#N)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of [2-[2-cyanoethyl(methyl)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 YNQFABYUCSUIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10-13-15(19-11-5-3-8-21(11)16(13)23)26-14(10)17(24)25-9-12(22)20(2)7-4-6-18/h3-5,7-9H2,1-2H3.

What are the key properties of [2-[2-cyanoethyl(methyl)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-[2-cyanoethyl(methyl)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 374.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-cyanoethyl(methyl)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 7583590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).