[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen

C20H26N2O6S2 — CID 158390266

IUPAC[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)CCCS3)cnn1CC.O=O
InChIInChI=1S/C20H26N2O4S2.O2/c1-5-10-28(24,25)26-20-17(12-21-22(20)6-2)18(23)16-11-13(3)19-15(14(16)4)8-7-9-27-19;1-2/h11-12H,5-10H2,1-4H3;
InChIKeyGWWHPGGQBMBEML-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.97
Rot. Bonds7

About [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen

[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen (PubChem CID 158390266) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen.

Molecular Properties

Compound Name[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen
PubChem CID158390266
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Name[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)CCCS3)cnn1CC.O=O
InChIInChI=1S/C20H26N2O4S2.O2/c1-5-10-28(24,25)26-20-17(12-21-22(20)6-2)18(23)16-11-13(3)19-15(14(16)4)8-7-9-27-19;1-2/h11-12H,5-10H2,1-4H3;
InChIKeyGWWHPGGQBMBEML-UHFFFAOYSA-N
XLogP3.97
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen with MolForge

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Related Compounds

[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-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
[1-ethyl-5-(4-methylphenoxy)pyrazol-4-yl]-(1,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-yl)methanone;sulfur dioxide
CID 91570911
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
CID 54148444
[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
2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
CID 54154298
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-ethylpyrazol-5-yl] ethyl carbonate
CID 54158764

Frequently Asked Questions

What is the IUPAC name of [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen?
The IUPAC name of [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen (CID 158390266) is [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen.
What is the SMILES notation for [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen?
The canonical SMILES for [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen is CCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)CCCS3)cnn1CC.O=O.
What is the InChIKey of [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen?
The InChIKey is GWWHPGGQBMBEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2.O2/c1-5-10-28(24,25)26-20-17(12-21-22(20)6-2)18(23)16-11-13(3)19-15(14(16)4)8-7-9-27-19;1-2/h11-12H,5-10H2,1-4H3;.
What are the key properties of [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen?
[4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen has a molecular weight of 454.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate;molecular oxygen is sourced from PubChem (CID 158390266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).