[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone

C20H26N2O5S2 — CID 147872023

IUPAC[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone
SMILESC=S(=O)(CCC)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C
InChIInChI=1S/C20H26N2O5S2/c1-7-10-28(6,24)27-19-15(11-21-22(19)5)18(23)14-8-9-16-17(13(14)2)20(3,4)12-29(16,25)26/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyHYUJJNMMOZFQLP-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.44
Rot. Bonds6

About [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone

[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone (PubChem CID 147872023) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone.

Molecular Properties

Compound Name[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone
PubChem CID147872023
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Name[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone
SMILESC=S(=O)(CCC)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C
InChIInChI=1S/C20H26N2O5S2/c1-7-10-28(6,24)27-19-15(11-21-22(19)5)18(23)14-8-9-16-17(13(14)2)20(3,4)12-29(16,25)26/h8-9,11H,6-7,10,12H2,1-5H3
InChIKeyHYUJJNMMOZFQLP-UHFFFAOYSA-N
XLogP2.44
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-4-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 2-(ethylamino)ethanesulfonate
CID 123236702
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
[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-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] propane-1-sulfonate
CID 58308325
4-(4-chloro-3,3-dimethyl-1,1-dioxo-2H-1-benzothiophene-5-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 58205989
[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone
CID 54398816
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1-methylpyrazol-5-yl]oxy-N-ethylacetamide
CID 54382637
[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
CID 22086192

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone?
The IUPAC name of [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone (CID 147872023) is [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone.
What is the SMILES notation for [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone?
The canonical SMILES for [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone is C=S(=O)(CCC)Oc1c(C(=O)c2ccc3c(c2C)C(C)(C)CS3(=O)=O)cnn1C.
What is the InChIKey of [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone?
The InChIKey is HYUJJNMMOZFQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-7-10-28(6,24)27-19-15(11-21-22(19)5)18(23)14-8-9-16-17(13(14)2)20(3,4)12-29(16,25)26/h8-9,11H,6-7,10,12H2,1-5H3.
What are the key properties of [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone?
[1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone has a molecular weight of 438.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(methylidene-oxo-propyl-λ6-sulfanyl)oxypyrazol-4-yl]-(3,3,4-trimethyl-1,1-dioxo-2H-1-benzothiophen-5-yl)methanone is sourced from PubChem (CID 147872023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).