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

C21H21N3O2S — CID 7275377

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

(5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7275377) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is (5R)-11-benzyl-5-(5-methylfuran-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: (5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 7275377
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: (5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)o1
• InChI: InChI=1S/C21H21N3O2S/c1-13-7-8-16(26-13)19-22-20(25)18-15-9-10-24(11-14-5-3-2-4-6-14)12-17(15)27-21(18)23-19/h2-8,19,23H,9-12H2,1H3,(H,22,25)/t19-/m1/s1
• InChIKey: KYOQVBGCLLPWPT-LJQANCHMSA-N
• XLogP: 4.06
• TPSA: 57.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5R)-11-benzyl-5-(5-methylfuran-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 (5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7275377) is (5R)-11-benzyl-5-(5-methylfuran-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 (5R)-11-benzyl-5-(5-methylfuran-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 (5R)-11-benzyl-5-(5-methylfuran-2-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)o1.

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

The InChIKey is KYOQVBGCLLPWPT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-7-8-16(26-13)19-22-20(25)18-15-9-10-24(11-14-5-3-2-4-6-14)12-17(15)27-21(18)23-19/h2-8,19,23H,9-12H2,1H3,(H,22,25)/t19-/m1/s1.

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

(5R)-11-benzyl-5-(5-methylfuran-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 379.49 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-11-benzyl-5-(5-methylfuran-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 7275377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).