3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H21N3O2S — CID 78452376

About 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78452376) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78452376
• Molecular Formula: C25H21N3O2S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.14
• IUPAC Name: 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1ccncc1)N1CC2CC(C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
• InChI: InChI=1S/C25H21N3O2S/c29-23-6-5-20(22-12-18-3-1-2-4-21(18)31-22)24-19-11-16(14-28(23)24)13-27(15-19)25(30)17-7-9-26-10-8-17/h1-10,12,16,19H,11,13-15H2
• InChIKey: RKJGAVAVJMABPD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78452376) is 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccncc1)N1CC2CC(C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.

What is the InChIKey of 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is RKJGAVAVJMABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-23-6-5-20(22-12-18-3-1-2-4-21(18)31-22)24-19-11-16(14-28(23)24)13-27(15-19)25(30)17-7-9-26-10-8-17/h1-10,12,16,19H,11,13-15H2.

What are the key properties of 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 427.53 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzothiophen-2-yl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78452376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).