(1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18N4O2S — CID 7687180

About (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7687180) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7687180
• Molecular Formula: C20H18N4O2S
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.12
• IUPAC Name: (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(-c3cncnc3)ccc(=O)n1C2
• InChI: InChI=1S/C20H18N4O2S/c25-18-4-3-16(15-7-21-12-22-8-15)19-14-6-13(10-24(18)19)9-23(11-14)20(26)17-2-1-5-27-17/h1-5,7-8,12-14H,6,9-11H2/t13-,14+/m0/s1
• InChIKey: LTXKCTRQMDZLIJ-UONOGXRCSA-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 (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7687180) is (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cccs1)N1C[C@@H]2C[C@H](C1)c1c(-c3cncnc3)ccc(=O)n1C2.

What is the InChIKey of (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

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

What are the key properties of (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-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 (1R,9S)-3-pyrimidin-5-yl-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7687180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).