(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C16H17N3OS — CID 949029

About (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 949029) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 949029
• Molecular Formula: C16H17N3OS
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.11
• IUPAC Name: (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2)N3)C1
• InChI: InChI=1S/C16H17N3OS/c1-19-8-7-11-12(9-19)21-16-13(11)15(20)17-14(18-16)10-5-3-2-4-6-10/h2-6,14,18H,7-9H2,1H3,(H,17,20)/t14-/m1/s1
• InChIKey: OUSKASKWWPBVJD-CQSZACIVSA-N
• XLogP: 2.59
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.40
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 949029) is (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2)N3)C1.

What is the InChIKey of (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is OUSKASKWWPBVJD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-19-8-7-11-12(9-19)21-16-13(11)15(20)17-14(18-16)10-5-3-2-4-6-10/h2-6,14,18H,7-9H2,1H3,(H,17,20)/t14-/m1/s1.

What are the key properties of (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 299.40 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 949029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).