ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate

C17H19N5O4S — CID 98445493

About ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate (PubChem CID 98445493) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate
• PubChem CID: 98445493
• Molecular Formula: C17H19N5O4S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.12
• IUPAC Name: ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate
• SMILES: CCOC(=O)c1nnsc1NC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C17H19N5O4S/c1-2-26-16(24)14-15(27-20-19-14)18-17(25)21-7-10-6-11(9-21)12-4-3-5-13(23)22(12)8-10/h3-5,10-11H,2,6-9H2,1H3,(H,18,25)/t10-,11-/m1/s1
• InChIKey: SCMLXYUIAZIUNJ-GHMZBOCLSA-N
• XLogP: 1.53
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate?

The IUPAC name of ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate (CID 98445493) is ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate?

The canonical SMILES for ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate?

The InChIKey is SCMLXYUIAZIUNJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-2-26-16(24)14-15(27-20-19-14)18-17(25)21-7-10-6-11(9-21)12-4-3-5-13(23)22(12)8-10/h3-5,10-11H,2,6-9H2,1H3,(H,18,25)/t10-,11-/m1/s1.

What are the key properties of ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate?

ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate has a molecular weight of 389.44 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 98445493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).