N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide

C22H22ClN3O3S — CID 3399728

About N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide (PubChem CID 3399728) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide
• PubChem CID: 3399728
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide
• SMILES: CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1OCC
• InChI: InChI=1S/C22H22ClN3O3S/c1-3-28-19-10-5-14(11-20(19)29-4-2)22(27)24-21-17-12-30-13-18(17)25-26(21)16-8-6-15(23)7-9-16/h5-11H,3-4,12-13H2,1-2H3,(H,24,27)
• InChIKey: AGBXQJZCVPCPDZ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide?

The IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide (CID 3399728) is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide?

The canonical SMILES for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1OCC.

What is the InChIKey of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide?

The InChIKey is AGBXQJZCVPCPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-3-28-19-10-5-14(11-20(19)29-4-2)22(27)24-21-17-12-30-13-18(17)25-26(21)16-8-6-15(23)7-9-16/h5-11H,3-4,12-13H2,1-2H3,(H,24,27).

What are the key properties of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide?

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide has a molecular weight of 443.96 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-diethoxybenzamide is sourced from PubChem (CID 3399728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).