3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H18N2O3S — CID 78522699

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

3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 78522699) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 78522699
• Molecular Formula: C20H18N2O3S
• Molecular Weight: 366.44 g/mol
• Exact Mass: 366.10
• IUPAC Name: 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1cccs1)N1CC2CC(C1)c1c(-c3ccco3)ccc(=O)n1C2
• InChI: InChI=1S/C20H18N2O3S/c23-18-6-5-15(16-3-1-7-25-16)19-14-9-13(11-22(18)19)10-21(12-14)20(24)17-4-2-8-26-17/h1-8,13-14H,9-12H2
• InChIKey: LTPDDKULTFIGLH-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 55.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.44
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 78522699) is 3-(furan-2-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 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1cccs1)N1CC2CC(C1)c1c(-c3ccco3)ccc(=O)n1C2.

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

The InChIKey is LTPDDKULTFIGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c23-18-6-5-15(16-3-1-7-25-16)19-14-9-13(11-22(18)19)10-21(12-14)20(24)17-4-2-8-26-17/h1-8,13-14H,9-12H2.

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

3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 366.44 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-yl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 78522699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).