(1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H28N2O2S — CID 7144149

About (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144149) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7144149
• Molecular Formula: C26H28N2O2S
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.19
• IUPAC Name: (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
• InChI: InChI=1S/C26H28N2O2S/c29-24-11-10-21(23-13-19-8-4-5-9-22(19)31-23)25-20-12-17(15-28(24)25)14-27(16-20)26(30)18-6-2-1-3-7-18/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1
• InChIKey: KFTWVHDSRPUIOH-FXAWDEMLSA-N
• XLogP: 5.26
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144149) is (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.

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

The InChIKey is KFTWVHDSRPUIOH-FXAWDEMLSA-N. The full InChI is InChI=1S/C26H28N2O2S/c29-24-11-10-21(23-13-19-8-4-5-9-22(19)31-23)25-20-12-17(15-28(24)25)14-27(16-20)26(30)18-6-2-1-3-7-18/h4-5,8-11,13,17-18,20H,1-3,6-7,12,14-16H2/t17-,20+/m0/s1.

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

(1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 432.59 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-3-(1-benzothiophen-2-yl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).