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

C23H25N3O3S — CID 3947298

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCC3=CCCCC3)cc12
InChIInChI=1S/C23H25N3O3S/c1-16-19-14-20(30-22(19)26(25-16)18-10-6-3-7-11-18)23(28)29-15-21(27)24-13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27)
InChIKeyUROGOECHFDQDJF-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.56
Rot. Bonds7

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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3947298) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID3947298
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCC3=CCCCC3)cc12
InChIInChI=1S/C23H25N3O3S/c1-16-19-14-20(30-22(19)26(25-16)18-10-6-3-7-11-18)23(28)29-15-21(27)24-13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27)
InChIKeyUROGOECHFDQDJF-UHFFFAOYSA-N
XLogP4.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3876569
[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-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55314515
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
N-[2-(cyclohexen-1-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 17457035
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664372
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4599749

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 3947298) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)NCCC3=CCCCC3)cc12.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is UROGOECHFDQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-19-14-20(30-22(19)26(25-16)18-10-6-3-7-11-18)23(28)29-15-21(27)24-13-12-17-8-4-2-5-9-17/h3,6-8,10-11,14H,2,4-5,9,12-13,15H2,1H3,(H,24,27).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3947298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).