[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H15ClN4O3S2 — CID 16567250

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C)C(=O)Nc3sccc3C#N)cc12
InChIInChI=1S/C21H15ClN4O3S2/c1-11-16-9-17(31-20(16)26(25-11)15-5-3-14(22)4-6-15)21(28)29-12(2)18(27)24-19-13(10-23)7-8-30-19/h3-9,12H,1-2H3,(H,24,27)
InChIKeyGEMOPVLLDDKHFX-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.17
Rot. Bonds5

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16567250) has the molecular formula C21H15ClN4O3S2 and a molecular weight of 470.96 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16567250
Molecular FormulaC21H15ClN4O3S2
Molecular Weight470.96 g/mol
Exact Mass470.03
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C)C(=O)Nc3sccc3C#N)cc12
InChIInChI=1S/C21H15ClN4O3S2/c1-11-16-9-17(31-20(16)26(25-11)15-5-3-14(22)4-6-15)21(28)29-12(2)18(27)24-19-13(10-23)7-8-30-19/h3-9,12H,1-2H3,(H,24,27)
InChIKeyGEMOPVLLDDKHFX-UHFFFAOYSA-N
XLogP5.17
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-chloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4559061
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3884279
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 46619978
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 55416633
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 25398753
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8999202
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7415783
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 8953274
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 46616918

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16567250) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C)C(=O)Nc3sccc3C#N)cc12.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is GEMOPVLLDDKHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S2/c1-11-16-9-17(31-20(16)26(25-11)15-5-3-14(22)4-6-15)21(28)29-12(2)18(27)24-19-13(10-23)7-8-30-19/h3-9,12H,1-2H3,(H,24,27).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 470.96 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16567250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).