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

C23H22N2O3S — CID 163069490

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

(1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163069490) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol. Its IUPAC name is (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163069490
• Molecular Formula: C23H22N2O3S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.14
• IUPAC Name: (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(C(=O)c4ccco4)C2)C3)cc1
• InChI: InChI=1S/C23H22N2O3S/c1-29-18-6-4-16(5-7-18)19-8-9-21(26)25-13-15-11-17(22(19)25)14-24(12-15)23(27)20-3-2-10-28-20/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1
• InChIKey: BGNWHBHXQKDPHO-RDJZCZTQSA-N
• XLogP: 4.09
• TPSA: 55.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163069490) is (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccc(-c2ccc(=O)n3c2[C@H]2C[C@@H](CN(C(=O)c4ccco4)C2)C3)cc1.

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

The InChIKey is BGNWHBHXQKDPHO-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-29-18-6-4-16(5-7-18)19-8-9-21(26)25-13-15-11-17(22(19)25)14-24(12-15)23(27)20-3-2-10-28-20/h2-10,15,17H,11-14H2,1H3/t15-,17-/m0/s1.

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

(1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S)-11-(furan-2-carbonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163069490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).