(5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C20H19N3O2S — CID 7013930

About (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

(5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7013930) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

• Compound Name: (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7013930
• Molecular Formula: C20H19N3O2S
• Molecular Weight: 365.46 g/mol
• Exact Mass: 365.12
• IUPAC Name: (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: O=C1N[C@H](c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3
• InChI: InChI=1S/C20H19N3O2S/c24-19-17-14-8-9-23(11-13-5-2-1-3-6-13)12-16(14)26-20(17)22-18(21-19)15-7-4-10-25-15/h1-7,10,18,22H,8-9,11-12H2,(H,21,24)/t18-/m0/s1
• InChIKey: UKSLYZYXDRYUGK-SFHVURJKSA-N
• XLogP: 3.75
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The IUPAC name of (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7013930) is (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

What is the SMILES notation for (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The canonical SMILES for (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is O=C1N[C@H](c2ccco2)Nc2sc3c(c21)CCN(Cc1ccccc1)C3.

What is the InChIKey of (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

The InChIKey is UKSLYZYXDRYUGK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-19-17-14-8-9-23(11-13-5-2-1-3-6-13)12-16(14)26-20(17)22-18(21-19)15-7-4-10-25-15/h1-7,10,18,22H,8-9,11-12H2,(H,21,24)/t18-/m0/s1.

What are the key properties of (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?

(5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 365.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-11-benzyl-5-(furan-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).