[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H25N3O4S — CID 9334496

IUPAC[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCCOC(C)C)cc12
InChIInChI=1S/C21H25N3O4S/c1-14(2)27-11-7-10-22-19(25)13-28-21(26)18-12-17-15(3)23-24(20(17)29-18)16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,22,25)
InChIKeyVRZIRERMEXLYOC-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.48
Rot. Bonds9

About [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 9334496) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID9334496
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCCOC(C)C)cc12
InChIInChI=1S/C21H25N3O4S/c1-14(2)27-11-7-10-22-19(25)13-28-21(26)18-12-17-15(3)23-24(20(17)29-18)16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,22,25)
InChIKeyVRZIRERMEXLYOC-UHFFFAOYSA-N
XLogP3.48
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55314515
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 3947298
[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-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334464
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[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-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 9334496) is [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCCOC(C)C)cc12.
What is the InChIKey of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VRZIRERMEXLYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14(2)27-11-7-10-22-19(25)13-28-21(26)18-12-17-15(3)23-24(20(17)29-18)16-8-5-4-6-9-16/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 9334496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).