5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C21H25N3OS — CID 3272419

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

5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 3272419) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 5-(1-phenylprop-1-en-2-yl)-11-propan-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: 5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• PubChem CID: 3272419
• Molecular Formula: C21H25N3OS
• Molecular Weight: 367.52 g/mol
• Exact Mass: 367.17
• IUPAC Name: 5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
• SMILES: CC(=Cc1ccccc1)C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1
• InChI: InChI=1S/C21H25N3OS/c1-13(2)24-10-9-16-17(12-24)26-21-18(16)20(25)22-19(23-21)14(3)11-15-7-5-4-6-8-15/h4-8,11,13,19,23H,9-10,12H2,1-3H3,(H,22,25)
• InChIKey: MCTAXHIAVFVFTN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.52
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylprop-1-en-2-yl)-11-propan-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 5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3272419) is 5-(1-phenylprop-1-en-2-yl)-11-propan-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 5-(1-phenylprop-1-en-2-yl)-11-propan-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 5-(1-phenylprop-1-en-2-yl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC(=Cc1ccccc1)C1NC(=O)c2c(sc3c2CCN(C(C)C)C3)N1.

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

The InChIKey is MCTAXHIAVFVFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13(2)24-10-9-16-17(12-24)26-21-18(16)20(25)22-19(23-21)14(3)11-15-7-5-4-6-8-15/h4-8,11,13,19,23H,9-10,12H2,1-3H3,(H,22,25).

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

5-(1-phenylprop-1-en-2-yl)-11-propan-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 367.52 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-phenylprop-1-en-2-yl)-11-propan-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 3272419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).