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

C15H12ClN3O3S — CID 3890653

IUPAC(2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C15H12ClN3O3S/c1-8-11-6-12(15(21)22-7-13(17)20)23-14(11)19(18-8)10-4-2-9(16)3-5-10/h2-6H,7H2,1H3,(H2,17,20)
InChIKeyBZGLCENXTGTYNU-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.69
Rot. Bonds4

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

(2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3890653) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID3890653
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name(2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C15H12ClN3O3S/c1-8-11-6-12(15(21)22-7-13(17)20)23-14(11)19(18-8)10-4-2-9(16)3-5-10/h2-6H,7H2,1H3,(H2,17,20)
InChIKeyBZGLCENXTGTYNU-UHFFFAOYSA-N
XLogP2.69
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 3890653) is (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12.
What is the InChIKey of (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is BZGLCENXTGTYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-8-11-6-12(15(21)22-7-13(17)20)23-14(11)19(18-8)10-4-2-9(16)3-5-10/h2-6H,7H2,1H3,(H2,17,20).
What are the key properties of (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 349.80 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3890653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).