8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C22H22N2O5S — CID 67867819

IUPAC8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCCOCOc1ccc2c(c1)-c1c(c(C(=O)O)nn1-c1ccccc1)C(C)S2
InChIInChI=1S/C22H22N2O5S/c1-14-19-20(22(25)26)23-24(15-6-4-3-5-7-15)21(19)17-12-16(8-9-18(17)30-14)29-13-28-11-10-27-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,26)
InChIKeyMWICCVFOMXBXCT-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.40
Rot. Bonds8

About 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 67867819) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID67867819
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCOCCOCOc1ccc2c(c1)-c1c(c(C(=O)O)nn1-c1ccccc1)C(C)S2
InChIInChI=1S/C22H22N2O5S/c1-14-19-20(22(25)26)23-24(15-6-4-3-5-7-15)21(19)17-12-16(8-9-18(17)30-14)29-13-28-11-10-27-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,26)
InChIKeyMWICCVFOMXBXCT-UHFFFAOYSA-N
XLogP4.40
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 67867819) is 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is COCCOCOc1ccc2c(c1)-c1c(c(C(=O)O)nn1-c1ccccc1)C(C)S2.
What is the InChIKey of 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is MWICCVFOMXBXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-19-20(22(25)26)23-24(15-6-4-3-5-7-15)21(19)17-12-16(8-9-18(17)30-14)29-13-28-11-10-27-2/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,26).
What are the key properties of 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 426.49 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 67867819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).