ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C24H26N2O5S — CID 54501406

IUPACethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc(COCOCCOC)cc1-2
InChIInChI=1S/C24H26N2O5S/c1-3-31-24(27)22-20-15-32-21-10-9-17(14-30-16-29-12-11-28-2)13-19(21)23(20)26(25-22)18-7-5-4-6-8-18/h4-10,13H,3,11-12,14-16H2,1-2H3
InChIKeyYCRMEVNRMPMRIA-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.46
Rot. Bonds10

About ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 54501406) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID54501406
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Nameethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc(COCOCCOC)cc1-2
InChIInChI=1S/C24H26N2O5S/c1-3-31-24(27)22-20-15-32-21-10-9-17(14-30-16-29-12-11-28-2)13-19(21)23(20)26(25-22)18-7-5-4-6-8-18/h4-10,13H,3,11-12,14-16H2,1-2H3
InChIKeyYCRMEVNRMPMRIA-UHFFFAOYSA-N
XLogP4.46
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580754
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
ethyl 7-oxo-1,6-diphenyl-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate
CID 11566693
ethyl 1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 14576148
ethyl (6Z)-6-(dimethylaminomethylidene)-7-oxo-1-phenyl-4,5-dihydroindazole-3-carboxylate
CID 68936625
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
8-(2-methoxyethoxymethoxy)-4-methyl-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 67867819
N,N-dimethyl-3-(morpholine-4-carbonyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-8-carboxamide
CID 123642920

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 54501406) is ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc(COCOCCOC)cc1-2.
What is the InChIKey of ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is YCRMEVNRMPMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-3-31-24(27)22-20-15-32-21-10-9-17(14-30-16-29-12-11-28-2)13-19(21)23(20)26(25-22)18-7-5-4-6-8-18/h4-10,13H,3,11-12,14-16H2,1-2H3.
What are the key properties of ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 54501406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).