[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate

C19H24N2O7S2 — CID 54540362

IUPAC[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC
InChIInChI=1S/C19H24N2O7S2/c1-5-21-19(28-30(25,26)6-2)14(11-20-21)18(22)13-7-8-16-17(12(13)3)15(27-4)9-10-29(16,23)24/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyZCTBZEZDFNHWFX-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.04
Rot. Bonds7

About [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate

[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate (PubChem CID 54540362) has the molecular formula C19H24N2O7S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
PubChem CID54540362
Molecular FormulaC19H24N2O7S2
Molecular Weight456.54 g/mol
Exact Mass456.10
IUPAC Name[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC
InChIInChI=1S/C19H24N2O7S2/c1-5-21-19(28-30(25,26)6-2)14(11-20-21)18(22)13-7-8-16-17(12(13)3)15(27-4)9-10-29(16,23)24/h7-8,11,15H,5-6,9-10H2,1-4H3
InChIKeyZCTBZEZDFNHWFX-UHFFFAOYSA-N
XLogP2.04
TPSA121.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-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
[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-5,8-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
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 23363318
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 54372596
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
CID 22086192
(7,8-dichloro-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54280145
[8-(dimethylamino)-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54231227
(2-ethylpyrazol-3-yl) 4-chloro-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carboxylate
CID 22118441

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate (CID 54540362) is [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate is CCn1ncc(C(=O)c2ccc3c(c2C)C(OC)CCS3(=O)=O)c1OS(=O)(=O)CC.
What is the InChIKey of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate?
The InChIKey is ZCTBZEZDFNHWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7S2/c1-5-21-19(28-30(25,26)6-2)14(11-20-21)18(22)13-7-8-16-17(12(13)3)15(27-4)9-10-29(16,23)24/h7-8,11,15H,5-6,9-10H2,1-4H3.
What are the key properties of [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate?
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate has a molecular weight of 456.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate is sourced from PubChem (CID 54540362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).