[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C23H22N4O5S2 — CID 55314515

IUPAC[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C23H22N4O5S2/c1-15-19-13-20(33-22(19)27(26-15)17-5-3-2-4-6-17)23(29)32-14-21(28)25-12-11-16-7-9-18(10-8-16)34(24,30)31/h2-10,13H,11-12,14H2,1H3,(H,25,28)(H2,24,30,31)
InChIKeyLBZYRCOWMVWEBR-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.56
Rot. Bonds8

About [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 55314515) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID55314515
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C23H22N4O5S2/c1-15-19-13-20(33-22(19)27(26-15)17-5-3-2-4-6-17)23(29)32-14-21(28)25-12-11-16-7-9-18(10-8-16)34(24,30)31/h2-10,13H,11-12,14H2,1H3,(H,25,28)(H2,24,30,31)
InChIKeyLBZYRCOWMVWEBR-UHFFFAOYSA-N
XLogP2.56
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3947298
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334496
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3651771
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
N-[2-(4-methoxyphenyl)ethyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2355904
[2-(2-methoxyethylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2524764
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 55314515) is [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc12.
What is the InChIKey of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LBZYRCOWMVWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-15-19-13-20(33-22(19)27(26-15)17-5-3-2-4-6-17)23(29)32-14-21(28)25-12-11-16-7-9-18(10-8-16)34(24,30)31/h2-10,13H,11-12,14H2,1H3,(H,25,28)(H2,24,30,31).
What are the key properties of [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 498.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 55314515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).