ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate

C17H21N3O6S2 — CID 90369235

About ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate

ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate (PubChem CID 90369235) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate
• PubChem CID: 90369235
• Molecular Formula: C17H21N3O6S2
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.09
• IUPAC Name: ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1c(S(C)(=O)=O)nc2sc3c(n2c1=O)CCCCC3
• InChI: InChI=1S/C17H21N3O6S2/c1-3-26-12(21)9-18-14(22)13-15(28(2,24)25)19-17-20(16(13)23)10-7-5-4-6-8-11(10)27-17/h3-9H2,1-2H3,(H,18,22)
• InChIKey: JXRWDOOBVOZCHV-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 123.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?

The IUPAC name of ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate (CID 90369235) is ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate.

What is the SMILES notation for ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?

The canonical SMILES for ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1c(S(C)(=O)=O)nc2sc3c(n2c1=O)CCCCC3.

What is the InChIKey of ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?

The InChIKey is JXRWDOOBVOZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-3-26-12(21)9-18-14(22)13-15(28(2,24)25)19-17-20(16(13)23)10-7-5-4-6-8-11(10)27-17/h3-9H2,1-2H3,(H,18,22).

What are the key properties of ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate?

ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate has a molecular weight of 427.50 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-methylsulfonyl-3-oxo-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carbonyl)amino]acetate is sourced from PubChem (CID 90369235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).