3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C22H22FN3O4S — CID 41059912

About 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 41059912) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• PubChem CID: 41059912
• Molecular Formula: C22H22FN3O4S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.13
• IUPAC Name: 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
• SMILES: CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@@](=O)C3)cc1OCC
• InChI: InChI=1S/C22H22FN3O4S/c1-3-29-19-10-5-14(11-20(19)30-4-2)22(27)24-21-17-12-31(28)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)/t31-/m0/s1
• InChIKey: IXVOPFSFQYDJLY-HKBQPEDESA-N
• XLogP: 3.82
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The IUPAC name of 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 41059912) is 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

What is the SMILES notation for 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The canonical SMILES for 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@@](=O)C3)cc1OCC.

What is the InChIKey of 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

The InChIKey is IXVOPFSFQYDJLY-HKBQPEDESA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-3-29-19-10-5-14(11-20(19)30-4-2)22(27)24-21-17-12-31(28)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)/t31-/m0/s1.

What are the key properties of 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?

3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 443.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethoxy-N-[(5S)-2-(4-fluorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 41059912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).