(1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18N4O2S — CID 162877075

About (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 162877075) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 162877075
• Molecular Formula: C20H18N4O2S
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.12
• IUPAC Name: (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cnccn1)N1C[C@@H]2C[C@@H](C1)c1c(-c3cccs3)ccc(=O)n1C2
• InChI: InChI=1S/C20H18N4O2S/c25-18-4-3-15(17-2-1-7-27-17)19-14-8-13(11-24(18)19)10-23(12-14)20(26)16-9-21-5-6-22-16/h1-7,9,13-14H,8,10-12H2/t13-,14-/m0/s1
• InChIKey: VGQXUGMXZBVDJL-KBPBESRZSA-N
• XLogP: 2.63
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 162877075) is (1S,9S)-11-(pyrazine-2-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 (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cnccn1)N1C[C@@H]2C[C@@H](C1)c1c(-c3cccs3)ccc(=O)n1C2.

What is the InChIKey of (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VGQXUGMXZBVDJL-KBPBESRZSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-18-4-3-15(17-2-1-7-27-17)19-14-8-13(11-24(18)19)10-23(12-14)20(26)16-9-21-5-6-22-16/h1-7,9,13-14H,8,10-12H2/t13-,14-/m0/s1.

What are the key properties of (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.46 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-(pyrazine-2-carbonyl)-3-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 162877075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).