ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C21H18N2O4S — CID 66580754

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)c2c1CSc1ccccc1-2
InChIInChI=1S/C21H18N2O4S/c1-2-25-21(24)19-15-12-28-18-6-4-3-5-14(18)20(15)23(22-19)13-7-8-16-17(11-13)27-10-9-26-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyNBEXZJNLUYZKGC-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.09
Rot. Bonds3

About ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66580754) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66580754
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)c2c1CSc1ccccc1-2
InChIInChI=1S/C21H18N2O4S/c1-2-25-21(24)19-15-12-28-18-6-4-3-5-14(18)20(15)23(22-19)13-7-8-16-17(11-13)27-10-9-26-16/h3-8,11H,2,9-10,12H2,1H3
InChIKeyNBEXZJNLUYZKGC-UHFFFAOYSA-N
XLogP4.09
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate with MolForge

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Related Compounds

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 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66578741
ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 54501406
[1-[4-[(dimethylamino)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123865604
[3-[3-(morpholine-4-carbonyl)-4H-thiochromeno[3,4-d]pyrazol-1-yl]phenyl]methyl methanesulfinate
CID 123156332
ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 21092643
[1-[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 123803758
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
ethyl 1-(3-fluorophenyl)-5-oxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 122545637
5-O-tert-butyl 3-O-ethyl 1-phenyl-4H-indeno[2,1-d]pyrazole-3,5-dicarboxylate
CID 67787723
1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
CID 123827813

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66580754) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)c2c1CSc1ccccc1-2.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is NBEXZJNLUYZKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-2-25-21(24)19-15-12-28-18-6-4-3-5-14(18)20(15)23(22-19)13-7-8-16-17(11-13)27-10-9-26-16/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66580754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).