(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H16ClN3O3S — CID 16596183

IUPAC(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C(N)=O)c3ccccc3)cc12
InChIInChI=1S/C21H16ClN3O3S/c1-12-16-11-17(21(27)28-18(19(23)26)13-5-3-2-4-6-13)29-20(16)25(24-12)15-9-7-14(22)8-10-15/h2-11,18H,1H3,(H2,23,26)
InChIKeySCXRXXXMSJGDKK-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.43
Rot. Bonds5

About (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16596183) has the molecular formula C21H16ClN3O3S and a molecular weight of 425.90 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16596183
Molecular FormulaC21H16ClN3O3S
Molecular Weight425.90 g/mol
Exact Mass425.06
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C(N)=O)c3ccccc3)cc12
InChIInChI=1S/C21H16ClN3O3S/c1-12-16-11-17(21(27)28-18(19(23)26)13-5-3-2-4-6-13)29-20(16)25(24-12)15-9-7-14(22)8-10-15/h2-11,18H,1H3,(H2,23,26)
InChIKeySCXRXXXMSJGDKK-UHFFFAOYSA-N
XLogP4.43
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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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
3-phenylpropyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2538375
[(1R)-1-cyanoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553537
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9372885
2-(2-fluorophenoxy)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 5152713
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4314333
(5-chlorothiophen-2-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2577395
2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3884279
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569372
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16596183) is (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OC(C(N)=O)c3ccccc3)cc12.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is SCXRXXXMSJGDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O3S/c1-12-16-11-17(21(27)28-18(19(23)26)13-5-3-2-4-6-13)29-20(16)25(24-12)15-9-7-14(22)8-10-15/h2-11,18H,1H3,(H2,23,26).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 425.90 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16596183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).