2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate

C19H20N3O7S2- — CID 11879862

About 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate

2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate (PubChem CID 11879862) has the molecular formula C19H20N3O7S2- and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate
• PubChem CID: 11879862
• Molecular Formula: C19H20N3O7S2-
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.07
• IUPAC Name: 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate
• SMILES: O=C([O-])COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2
• InChI: InChI=1S/C19H21N3O7S2/c23-16(10-29-11-17(24)25)21-7-12-6-13(9-21)15-4-3-14(19(26)22(15)8-12)20-31(27,28)18-2-1-5-30-18/h1-5,12-13,20H,6-11H2,(H,24,25)/p-1/t12-,13+/m0/s1
• InChIKey: YSJKBUIOKGJQJR-QWHCGFSZSA-M
• XLogP: -0.58
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate?

The IUPAC name of 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate (CID 11879862) is 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate.

What is the SMILES notation for 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate?

The canonical SMILES for 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate is O=C([O-])COCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3cccs3)c(=O)n1C2.

What is the InChIKey of 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate?

The InChIKey is YSJKBUIOKGJQJR-QWHCGFSZSA-M. The full InChI is InChI=1S/C19H21N3O7S2/c23-16(10-29-11-17(24)25)21-7-12-6-13(9-21)15-4-3-14(19(26)22(15)8-12)20-31(27,28)18-2-1-5-30-18/h1-5,12-13,20H,6-11H2,(H,24,25)/p-1/t12-,13+/m0/s1.

What are the key properties of 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate?

2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate has a molecular weight of 466.52 g/mol, XLogP of -0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[(1R,9S)-6-oxo-5-(thiophen-2-ylsulfonylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethoxy]acetate is sourced from PubChem (CID 11879862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).