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

C18H20ClN3OS — CID 3515426

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

5-(4-chlorophenyl)-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 3515426) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-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-(4-chlorophenyl)-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: 3515426
• Molecular Formula: C18H20ClN3OS
• Molecular Weight: 361.90 g/mol
• Exact Mass: 361.10
• IUPAC Name: 5-(4-chlorophenyl)-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(C)N1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)cc2)N3)C1
• InChI: InChI=1S/C18H20ClN3OS/c1-10(2)22-8-7-13-14(9-22)24-18-15(13)17(23)20-16(21-18)11-3-5-12(19)6-4-11/h3-6,10,16,21H,7-9H2,1-2H3,(H,20,23)
• InChIKey: TWCWGJZBRRFOSJ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.90
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-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-(4-chlorophenyl)-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 3515426) is 5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(C)N1CCc2c(sc3c2C(=O)NC(c2ccc(Cl)cc2)N3)C1.

What is the InChIKey of 5-(4-chlorophenyl)-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 TWCWGJZBRRFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c1-10(2)22-8-7-13-14(9-22)24-18-15(13)17(23)20-16(21-18)11-3-5-12(19)6-4-11/h3-6,10,16,21H,7-9H2,1-2H3,(H,20,23).

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

5-(4-chlorophenyl)-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 361.90 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-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 3515426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).