11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H19N3O2S — CID 78524302

About 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78524302) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78524302
• Molecular Formula: C21H19N3O2S
• Molecular Weight: 377.47 g/mol
• Exact Mass: 377.12
• IUPAC Name: 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccncc1)N1CC2CC(C1)c1c(-c3cccs3)ccc(=O)n1C2
• InChI: InChI=1S/C21H19N3O2S/c25-19-4-3-17(18-2-1-9-27-18)20-16-10-14(12-24(19)20)11-23(13-16)21(26)15-5-7-22-8-6-15/h1-9,14,16H,10-13H2
• InChIKey: LHWJWNXSSJMLRF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78524302) is 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccncc1)N1CC2CC(C1)c1c(-c3cccs3)ccc(=O)n1C2.

What is the InChIKey of 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is LHWJWNXSSJMLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-19-4-3-17(18-2-1-9-27-18)20-16-10-14(12-24(19)20)11-23(13-16)21(26)15-5-7-22-8-6-15/h1-9,14,16H,10-13H2.

What are the key properties of 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 377.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(pyridine-4-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).