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

C28H32N4O6S — CID 66581156

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

[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 66581156) has the molecular formula C28H32N4O6S and a molecular weight of 552.65 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.

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
• PubChem CID: 66581156
• Molecular Formula: C28H32N4O6S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.20
• IUPAC Name: [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
• SMILES: CCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccc(CN4CCOCC4)cc3)c1-2
• InChI: InChI=1S/C28H32N4O6S/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/h3-8,17H,2,9-16,18-19H2,1H3
• InChIKey: KXYRGDRFYJGKRS-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 103.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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?

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 (CID 66581156) is [7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone.

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?

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 is CCOc1ccc2c(c1)S(=O)(=O)Cc1c(C(=O)N3CCOCC3)nn(-c3ccc(CN4CCOCC4)cc3)c1-2.

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?

The InChIKey is KXYRGDRFYJGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6S/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/h3-8,17H,2,9-16,18-19H2,1H3.

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?

[7-ethoxy-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 552.65 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 66581156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).