3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C20H19N3O4S — CID 4095295

About 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 4095295) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• PubChem CID: 4095295
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• SMILES: COc1cccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)c1
• InChI: InChI=1S/C20H19N3O4S/c1-13-6-3-4-9-18(13)23-19(16-11-28(25,26)12-17(16)22-23)21-20(24)14-7-5-8-15(10-14)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)
• InChIKey: XRLGFNODLXUHPQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The IUPAC name of 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 4095295) is 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The canonical SMILES for 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is COc1cccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)c1.

What is the InChIKey of 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The InChIKey is XRLGFNODLXUHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-6-3-4-9-18(13)23-19(16-11-28(25,26)12-17(16)22-23)21-20(24)14-7-5-8-15(10-14)27-2/h3-10H,11-12H2,1-2H3,(H,21,24).

What are the key properties of 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 397.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 4095295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).