[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H24ClN3O3S — CID 3876569

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3876569) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 3876569
• Molecular Formula: C23H24ClN3O3S
• Molecular Weight: 457.98 g/mol
• Exact Mass: 457.12
• IUPAC Name: [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)NCCC3=CCCCC3)cc12
• InChI: InChI=1S/C23H24ClN3O3S/c1-15-19-13-20(31-22(19)27(26-15)18-9-7-17(24)8-10-18)23(29)30-14-21(28)25-12-11-16-5-3-2-4-6-16/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,25,28)
• InChIKey: WFHUZSZBGNHMSM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 3876569) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)NCCC3=CCCCC3)cc12.

What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is WFHUZSZBGNHMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-15-19-13-20(31-22(19)27(26-15)18-9-7-17(24)8-10-18)23(29)30-14-21(28)25-12-11-16-5-3-2-4-6-16/h5,7-10,13H,2-4,6,11-12,14H2,1H3,(H,25,28).

What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 457.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3876569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).