1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide

C20H21N3O2S — CID 71578921

IUPAC1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
SMILESCCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
InChIKeyLWMFYSSKMYKGNI-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.94
Rot. Bonds3

About 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide

1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide (PubChem CID 71578921) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide.

Molecular Properties

Compound Name1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
PubChem CID71578921
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
SMILESCCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIInChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3
InChIKeyLWMFYSSKMYKGNI-UHFFFAOYSA-N
XLogP3.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The IUPAC name of 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide (CID 71578921) is 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide.
What is the SMILES notation for 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The canonical SMILES for 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide is CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1.
What is the InChIKey of 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
The InChIKey is LWMFYSSKMYKGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-4-14-6-8-15(9-7-14)16-10-11-18-17(12-16)20-19(13-21-23(20)5-2)26(24,25)22(18)3/h6-13H,4-5H2,1-3H3.
What are the key properties of 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide?
1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide has a molecular weight of 367.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(4-ethylphenyl)-5-methylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide is sourced from PubChem (CID 71578921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).