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

C24H25ClN2O5S2 — CID 23363321

IUPAC[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O5S2/c1-5-27-24(32-34(29,30)17-8-6-16(25)7-9-17)19(13-26-27)22(28)18-12-14(2)23-21(15(18)3)20(31-4)10-11-33-23/h6-9,12-13,20H,5,10-11H2,1-4H3
InChIKeyOIMJYUVCAMASPJ-UHFFFAOYSA-N
MW521.06 g/mol
LogP5.36
Rot. Bonds7

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

[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (PubChem CID 23363321) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
PubChem CID23363321
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC Name[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
SMILESCCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)c1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O5S2/c1-5-27-24(32-34(29,30)17-8-6-16(25)7-9-17)19(13-26-27)22(28)18-12-14(2)23-21(15(18)3)20(31-4)10-11-33-23/h6-9,12-13,20H,5,10-11H2,1-4H3
InChIKeyOIMJYUVCAMASPJ-UHFFFAOYSA-N
XLogP5.36
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.36
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-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
[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
(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
methyl 2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxyacetate
CID 54148444
[8-(dimethylamino)-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-(1-ethyl-5-methoxypyrazol-4-yl)methanone
CID 54231227
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
2-[1-ethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-N-methylacetamide
CID 54154298
[5-[(4-chlorophenyl)methoxy]-1-propylpyrazol-4-yl]-(2,4-dichloro-3,5-dimethylphenyl)methanone
CID 54511433
[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

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] 4-chlorobenzenesulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate (CID 23363321) is [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate is CCn1ncc(C(=O)c2cc(C)c3c(c2C)C(OC)CCS3)c1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
The InChIKey is OIMJYUVCAMASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c1-5-27-24(32-34(29,30)17-8-6-16(25)7-9-17)19(13-26-27)22(28)18-12-14(2)23-21(15(18)3)20(31-4)10-11-33-23/h6-9,12-13,20H,5,10-11H2,1-4H3.
What are the key properties of [1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate?
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate has a molecular weight of 521.06 g/mol, XLogP of 5.36, 7 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] 4-chlorobenzenesulfonate is sourced from PubChem (CID 23363321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).