[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H19N3O3S — CID 2553542

IUPAC[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCc3ccccc3)cc12
InChIInChI=1S/C22H19N3O3S/c1-15-18-12-19(29-21(18)25(24-15)17-10-6-3-7-11-17)22(27)28-14-20(26)23-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyHOIDIQOZAXWGIA-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.87
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2553542) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2553542
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCc3ccccc3)cc12
InChIInChI=1S/C22H19N3O3S/c1-15-18-12-19(29-21(18)25(24-15)17-10-6-3-7-11-17)22(27)28-14-20(26)23-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,26)
InChIKeyHOIDIQOZAXWGIA-UHFFFAOYSA-N
XLogP3.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55314515
[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-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3947298
[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
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527279
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2553542) is [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCc3ccccc3)cc12.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is HOIDIQOZAXWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-18-12-19(29-21(18)25(24-15)17-10-6-3-7-11-17)22(27)28-14-20(26)23-13-16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,23,26).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2553542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).