dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate

C18H23N3O5S — CID 154808306

About dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate

dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate (PubChem CID 154808306) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
• PubChem CID: 154808306
• Molecular Formula: C18H23N3O5S
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.14
• IUPAC Name: dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate
• SMILES: COC(=O)CC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)OC
• InChI: InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12+,13?/m1/s1
• InChIKey: AXQDYRNYPVQJIH-OJRHAOMCSA-N
• XLogP: 0.25
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate?

The IUPAC name of dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate (CID 154808306) is dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate.

What is the SMILES notation for dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate?

The canonical SMILES for dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate is COC(=O)CC(NC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)OC.

What is the InChIKey of dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate?

The InChIKey is AXQDYRNYPVQJIH-OJRHAOMCSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12+,13?/m1/s1.

What are the key properties of dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate?

dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate has a molecular weight of 393.47 g/mol, XLogP of 0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]butanedioate is sourced from PubChem (CID 154808306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).