methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate

C24H25N3O5S2 — CID 142750332

IUPACmethyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(-n4c(=O)c(C(C)C)c(C)n4C)cc3)ccc2s1
InChIInChI=1S/C24H25N3O5S2/c1-14(2)22-15(3)26(4)27(23(22)28)18-7-9-19(10-8-18)34(30,31)25-17-6-11-20-16(12-17)13-21(33-20)24(29)32-5/h6-14,25H,1-5H3
InChIKeyRIULLJMAPVJCFE-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.41
Rot. Bonds6

About methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate

methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate (PubChem CID 142750332) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
PubChem CID142750332
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Namemethyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NS(=O)(=O)c3ccc(-n4c(=O)c(C(C)C)c(C)n4C)cc3)ccc2s1
InChIInChI=1S/C24H25N3O5S2/c1-14(2)22-15(3)26(4)27(23(22)28)18-7-9-19(10-8-18)34(30,31)25-17-6-11-20-16(12-17)13-21(33-20)24(29)32-5/h6-14,25H,1-5H3
InChIKeyRIULLJMAPVJCFE-UHFFFAOYSA-N
XLogP4.41
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(4-bromophenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 1479974
N-(3-chlorophenyl)-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750342
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 142750208
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)benzenesulfonamide
CID 142750223
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-(2-methylnaphthalen-1-yl)benzenesulfonamide
CID 142750205
methyl (2R)-2-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-2-phenylacetate
CID 42556613
methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate (CID 142750332) is methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NS(=O)(=O)c3ccc(-n4c(=O)c(C(C)C)c(C)n4C)cc3)ccc2s1.
What is the InChIKey of methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is RIULLJMAPVJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-14(2)22-15(3)26(4)27(23(22)28)18-7-9-19(10-8-18)34(30,31)25-17-6-11-20-16(12-17)13-21(33-20)24(29)32-5/h6-14,25H,1-5H3.
What are the key properties of methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 499.61 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)phenyl]sulfonylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142750332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).