N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide

C25H26N4O6S — CID 66581143

IUPACN-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C25H26N4O6S/c1-34-12-9-26-24(30)17-5-4-6-18(15-17)29-23-19-7-2-3-8-21(19)36(32,33)16-20(23)22(27-29)25(31)28-10-13-35-14-11-28/h2-8,15H,9-14,16H2,1H3,(H,26,30)
InChIKeyIUYRVTXZQLESMG-UHFFFAOYSA-N
MW510.57 g/mol
LogP1.68
Rot. Bonds6

About N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide

N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide (PubChem CID 66581143) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide
PubChem CID66581143
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC NameN-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1
InChIInChI=1S/C25H26N4O6S/c1-34-12-9-26-24(30)17-5-4-6-18(15-17)29-23-19-7-2-3-8-21(19)36(32,33)16-20(23)22(27-29)25(31)28-10-13-35-14-11-28/h2-8,15H,9-14,16H2,1H3,(H,26,30)
InChIKeyIUYRVTXZQLESMG-UHFFFAOYSA-N
XLogP1.68
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide (CID 66581143) is N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide is COCCNC(=O)c1cccc(-n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide?
The InChIKey is IUYRVTXZQLESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c1-34-12-9-26-24(30)17-5-4-6-18(15-17)29-23-19-7-2-3-8-21(19)36(32,33)16-20(23)22(27-29)25(31)28-10-13-35-14-11-28/h2-8,15H,9-14,16H2,1H3,(H,26,30).
What are the key properties of N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide?
N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide has a molecular weight of 510.57 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]benzamide is sourced from PubChem (CID 66581143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).