[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate

C21H28N2O5S2 — CID 23363319

IUPAC[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)cnn1CC
InChIInChI=1S/C21H28N2O5S2/c1-6-10-30(25,26)28-21-16(12-22-23(21)7-2)19(24)15-11-13(3)20-18(14(15)4)17(27-5)8-9-29-20/h11-12,17H,6-10H2,1-5H3
InChIKeyZBCWBJDNXJLFRT-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.05
Rot. Bonds8

About [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate

[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate (PubChem CID 23363319) has the molecular formula C21H28N2O5S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate
PubChem CID23363319
Molecular FormulaC21H28N2O5S2
Molecular Weight452.60 g/mol
Exact Mass452.14
IUPAC Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)cnn1CC
InChIInChI=1S/C21H28N2O5S2/c1-6-10-30(25,26)28-21-16(12-22-23(21)7-2)19(24)15-11-13(3)20-18(14(15)4)17(27-5)8-9-29-20/h11-12,17H,6-10H2,1-5H3
InChIKeyZBCWBJDNXJLFRT-UHFFFAOYSA-N
XLogP4.05
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
[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-(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-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
[4-(4-ethoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-1-ethylpyrazol-5-yl] propane-1-sulfonate
CID 19693790
[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-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
CID 54148444
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] propane-1-sulfonate
CID 54223346
(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 [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate (CID 23363319) is [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate is CCCS(=O)(=O)Oc1c(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)cnn1CC.
What is the InChIKey of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate?
The InChIKey is ZBCWBJDNXJLFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S2/c1-6-10-30(25,26)28-21-16(12-22-23(21)7-2)19(24)15-11-13(3)20-18(14(15)4)17(27-5)8-9-29-20/h11-12,17H,6-10H2,1-5H3.
What are the key properties of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate?
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate has a molecular weight of 452.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] propane-1-sulfonate is sourced from PubChem (CID 23363319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).