N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H21ClN4O5S — CID 44892829

About N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 44892829) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 44892829
• Molecular Formula: C23H21ClN4O5S
• Molecular Weight: 500.96 g/mol
• Exact Mass: 500.09
• IUPAC Name: N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(Cl)cc3)CS(=O)(=O)C4)CC2=O)cc1
• InChI: InChI=1S/C23H21ClN4O5S/c1-33-18-8-6-16(7-9-18)27-11-14(10-21(27)29)23(30)25-22-19-12-34(31,32)13-20(19)26-28(22)17-4-2-15(24)3-5-17/h2-9,14H,10-13H2,1H3,(H,25,30)
• InChIKey: VCSIQNDGRKGUBG-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 110.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.96
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 44892829) is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3c4c(nn3-c3ccc(Cl)cc3)CS(=O)(=O)C4)CC2=O)cc1.

What is the InChIKey of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is VCSIQNDGRKGUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c1-33-18-8-6-16(7-9-18)27-11-14(10-21(27)29)23(30)25-22-19-12-34(31,32)13-20(19)26-28(22)17-4-2-15(24)3-5-17/h2-9,14H,10-13H2,1H3,(H,25,30).

What are the key properties of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 500.96 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 44892829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).