(E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide

C25H26ClN5OS — CID 176938172

About (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide

(E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide (PubChem CID 176938172) has the molecular formula C25H26ClN5OS and a molecular weight of 480.04 g/mol. Its IUPAC name is (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide
• PubChem CID: 176938172
• Molecular Formula: C25H26ClN5OS
• Molecular Weight: 480.04 g/mol
• Exact Mass: 479.15
• IUPAC Name: (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(/C=C/C(=O)NC1CCCC1)c1nnc(C)n1-2
• InChI: InChI=1S/C25H26ClN5OS/c1-14-15(2)33-25-22(14)23(17-8-10-18(26)11-9-17)28-20(24-30-29-16(3)31(24)25)12-13-21(32)27-19-6-4-5-7-19/h8-13,19-20H,4-7H2,1-3H3,(H,27,32)/b13-12+
• InChIKey: SIGUVUFINNIPLI-OUKQBFOZSA-N
• XLogP: 5.41
• TPSA: 72.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.04
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide?

The IUPAC name of (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide (CID 176938172) is (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide.

What is the SMILES notation for (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide?

The canonical SMILES for (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(/C=C/C(=O)NC1CCCC1)c1nnc(C)n1-2.

What is the InChIKey of (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide?

The InChIKey is SIGUVUFINNIPLI-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26ClN5OS/c1-14-15(2)33-25-22(14)23(17-8-10-18(26)11-9-17)28-20(24-30-29-16(3)31(24)25)12-13-21(32)27-19-6-4-5-7-19/h8-13,19-20H,4-7H2,1-3H3,(H,27,32)/b13-12+.

What are the key properties of (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide?

(E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide has a molecular weight of 480.04 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 176938172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).