[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

C21H19N3O5S3 — CID 42984310

IUPAC[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C21H19N3O5S3/c1-13-6-7-14(32(22,27)28)10-15(13)21(26)29-12-20(25)24-17(19-5-3-9-31-19)11-16(23-24)18-4-2-8-30-18/h2-10,17H,11-12H2,1H3,(H2,22,27,28)
InChIKeyXBXGALFRADTFNP-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.30
Rot. Bonds6

About [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 42984310) has the molecular formula C21H19N3O5S3 and a molecular weight of 489.60 g/mol. Its IUPAC name is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID42984310
Molecular FormulaC21H19N3O5S3
Molecular Weight489.60 g/mol
Exact Mass489.05
IUPAC Name[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C21H19N3O5S3/c1-13-6-7-14(32(22,27)28)10-15(13)21(26)29-12-20(25)24-17(19-5-3-9-31-19)11-16(23-24)18-4-2-8-30-18/h2-10,17H,11-12H2,1H3,(H2,22,27,28)
InChIKeyXBXGALFRADTFNP-UHFFFAOYSA-N
XLogP3.30
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 16524127
(2S)-1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 34918862
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7554159
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 16529423
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 16524971
[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548521
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502968
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 42984143
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18267340
2-(3,5-dimethylanilino)-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 94866420
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522308

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 42984310) is [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is XBXGALFRADTFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S3/c1-13-6-7-14(32(22,27)28)10-15(13)21(26)29-12-20(25)24-17(19-5-3-9-31-19)11-16(23-24)18-4-2-8-30-18/h2-10,17H,11-12H2,1H3,(H2,22,27,28).
What are the key properties of [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 489.60 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 42984310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).