1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione

C23H26N4O4S — CID 50904069

About 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50904069) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50904069
• Molecular Formula: C23H26N4O4S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.17
• IUPAC Name: 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)N(C)C(=O)C(Cc2ccsc2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O
• InChI: InChI=1S/C23H26N4O4S/c1-24-20(29)23(9-15-6-7-32-13-15,21(30)25(2)22(24)31)14-26-10-16-8-17(12-26)18-4-3-5-19(28)27(18)11-16/h3-7,13,16-17H,8-12,14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: YNVVPCSYJMWAJB-IAGOWNOFSA-N
• XLogP: 1.61
• TPSA: 82.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 50904069) is 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione is CN1C(=O)N(C)C(=O)C(Cc2ccsc2)(CN2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)C1=O.

What is the InChIKey of 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is YNVVPCSYJMWAJB-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-24-20(29)23(9-15-6-7-32-13-15,21(30)25(2)22(24)31)14-26-10-16-8-17(12-26)18-4-3-5-19(28)27(18)11-16/h3-7,13,16-17H,8-12,14H2,1-2H3/t16-,17-/m1/s1.

What are the key properties of 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione?

1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 454.55 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-5-(thiophen-3-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50904069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).