3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

C22H29N3O3S — CID 4592858

About 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide

3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 4592858) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
• PubChem CID: 4592858
• Molecular Formula: C22H29N3O3S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.19
• IUPAC Name: 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
• SMILES: Cc1cccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)(=O)C3)c1C
• InChI: InChI=1S/C22H29N3O3S/c1-15-7-6-10-20(16(15)2)25-22(18-13-29(27,28)14-19(18)24-25)23-21(26)12-11-17-8-4-3-5-9-17/h6-7,10,17H,3-5,8-9,11-14H2,1-2H3,(H,23,26)
• InChIKey: OHINGGQDVLGCAH-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 4592858) is 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

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

The canonical SMILES for 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is Cc1cccc(-n2nc3c(c2NC(=O)CCC2CCCCC2)CS(=O)(=O)C3)c1C.

What is the InChIKey of 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?

The InChIKey is OHINGGQDVLGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-15-7-6-10-20(16(15)2)25-22(18-13-29(27,28)14-19(18)24-25)23-21(26)12-11-17-8-4-3-5-9-17/h6-7,10,17H,3-5,8-9,11-14H2,1-2H3,(H,23,26).

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

3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 415.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-N-[2-(2,3-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 4592858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).