ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C25H25N3O6S — CID 153022947

About ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 153022947) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
• PubChem CID: 153022947
• Molecular Formula: C25H25N3O6S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.15
• IUPAC Name: ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(CC(=O)N3CCOCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2
• InChI: InChI=1S/C25H25N3O6S/c1-2-34-25(30)23-20-16-35(31,32)21-9-4-3-8-19(21)24(20)28(26-23)18-7-5-6-17(14-18)15-22(29)27-10-12-33-13-11-27/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: VCHCBRURTRYOTK-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 107.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 153022947) is ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(CC(=O)N3CCOCC3)c2)c2c1CS(=O)(=O)c1ccccc1-2.

What is the InChIKey of ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?

The InChIKey is VCHCBRURTRYOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-2-34-25(30)23-20-16-35(31,32)21-9-4-3-8-19(21)24(20)28(26-23)18-7-5-6-17(14-18)15-22(29)27-10-12-33-13-11-27/h3-9,14H,2,10-13,15-16H2,1H3.

What are the key properties of ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?

ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(2-morpholin-4-yl-2-oxoethyl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 153022947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).