[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid

C29H34N4O8S — CID 122526784

About [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid

[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid (PubChem CID 122526784) has the molecular formula C29H34N4O8S and a molecular weight of 598.68 g/mol. Its IUPAC name is [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid.

Molecular Properties

• Compound Name: [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid
• PubChem CID: 122526784
• Molecular Formula: C29H34N4O8S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.21
• IUPAC Name: [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid
• SMILES: CCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccc(CN4CCOCC4)cc3)c1-2.O=CO
• InChI: InChI=1S/C28H32N4O6S.CH2O2/c1-2-38-22-7-8-23-25(17-22)39(34,35)19-24-26(28(33)31-11-15-37-16-12-31)29-32(27(23)24)21-5-3-20(4-6-21)18-30-9-13-36-14-10-30;2-1-3/h3-8,17H,2,9-16,18-19H2,1H3;1H,(H,2,3)
• InChIKey: FNARONIKJGEGMX-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid?

The IUPAC name of [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid (CID 122526784) is [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid.

What is the SMILES notation for [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid?

The canonical SMILES for [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid is CCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccc(CN4CCOCC4)cc3)c1-2.O=CO.

What is the InChIKey of [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid?

The InChIKey is FNARONIKJGEGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S.CH2O2/c1-2-38-22-7-8-23-25(17-22)39(34,35)19-24-26(28(33)31-11-15-37-16-12-31)29-32(27(23)24)21-5-3-20(4-6-21)18-30-9-13-36-14-10-30;2-1-3/h3-8,17H,2,9-16,18-19H2,1H3;1H,(H,2,3).

What are the key properties of [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid?

[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid has a molecular weight of 598.68 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone;formic acid is sourced from PubChem (CID 122526784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).