[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate

C20H27N3O6S2 — CID 123236702

IUPAC[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
SMILESCCNCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C
InChIInChI=1S/C20H27N3O6S2/c1-6-21-9-10-31(27,28)29-19-15(11-22-23(19)5)18(24)14-7-8-16-17(13(14)2)20(3,4)12-30(16,25)26/h7-8,11,21H,6,9-10,12H2,1-5H3
InChIKeySJCRGRIKGNMYSM-UHFFFAOYSA-N
MW469.59 g/mol
LogP1.34
Rot. Bonds8

About [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate

[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate (PubChem CID 123236702) has the molecular formula C20H27N3O6S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate.

Molecular Properties

Compound Name[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
PubChem CID123236702
Molecular FormulaC20H27N3O6S2
Molecular Weight469.59 g/mol
Exact Mass469.13
IUPAC Name[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
SMILESCCNCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C
InChIInChI=1S/C20H27N3O6S2/c1-6-21-9-10-31(27,28)29-19-15(11-22-23(19)5)18(24)14-7-8-16-17(13(14)2)20(3,4)12-30(16,25)26/h7-8,11,21H,6,9-10,12H2,1-5H3
InChIKeySJCRGRIKGNMYSM-UHFFFAOYSA-N
XLogP1.34
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate?
The IUPAC name of [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate (CID 123236702) is [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate.
What is the SMILES notation for [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate?
The canonical SMILES for [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate is CCNCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C.
What is the InChIKey of [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate?
The InChIKey is SJCRGRIKGNMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S2/c1-6-21-9-10-31(27,28)29-19-15(11-22-23(19)5)18(24)14-7-8-16-17(13(14)2)20(3,4)12-30(16,25)26/h7-8,11,21H,6,9-10,12H2,1-5H3.
What are the key properties of [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate?
[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate has a molecular weight of 469.59 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate is sourced from PubChem (CID 123236702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).