[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate

C21H28N2O7S2 — CID 19693790

IUPAC[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(OCC)CCS3(=O)=O)cnn1CC
InChIInChI=1S/C21H28N2O7S2/c1-5-11-32(27,28)30-21-16(13-22-23(21)6-2)20(24)15-8-9-18-19(14(15)4)17(29-7-3)10-12-31(18,25)26/h8-9,13,17H,5-7,10-12H2,1-4H3
InChIKeyQWEKVZAXLPMFDX-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.82
Rot. Bonds9

About [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate

[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate (PubChem CID 19693790) has the molecular formula C21H28N2O7S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
PubChem CID19693790
Molecular FormulaC21H28N2O7S2
Molecular Weight484.60 g/mol
Exact Mass484.13
IUPAC Name[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(OCC)CCS3(=O)=O)cnn1CC
InChIInChI=1S/C21H28N2O7S2/c1-5-11-32(27,28)30-21-16(13-22-23(21)6-2)20(24)15-8-9-18-19(14(15)4)17(29-7-3)10-12-31(18,25)26/h8-9,13,17H,5-7,10-12H2,1-4H3
InChIKeyQWEKVZAXLPMFDX-UHFFFAOYSA-N
XLogP2.82
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] benzenesulfonate
CID 54563699
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-ethyl-4-(4-methoxy-5,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 2-methylpropane-1-sulfonate
CID 19693786
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate
CID 23363319
[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
CID 22086192
5-methyl-1,1-dioxo-4-propoxy-3,4-dihydro-2H-thiochromene-6-carboxylic acid
CID 15278551
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen
CID 158390266
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54280145

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate?
The IUPAC name of [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate (CID 19693790) is [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate.
What is the SMILES notation for [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate?
The canonical SMILES for [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(C(=O)c2ccc3c(c2C)C(OCC)CCS3(=O)=O)cnn1CC.
What is the InChIKey of [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate?
The InChIKey is QWEKVZAXLPMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7S2/c1-5-11-32(27,28)30-21-16(13-22-23(21)6-2)20(24)15-8-9-18-19(14(15)4)17(29-7-3)10-12-31(18,25)26/h8-9,13,17H,5-7,10-12H2,1-4H3.
What are the key properties of [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate?
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate has a molecular weight of 484.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate is sourced from PubChem (CID 19693790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).