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

C16H14ClN3O3S — CID 2122510

IUPAC(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C16H14ClN3O3S/c1-9-12-6-13(16(22)23-8-14(18)21)24-15(12)20(19-9)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H2,18,21)
InChIKeyJTGUOOSJFJWIJW-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.75
Rot. Bonds5

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

(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2122510) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2122510
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12
InChIInChI=1S/C16H14ClN3O3S/c1-9-12-6-13(16(22)23-8-14(18)21)24-15(12)20(19-9)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H2,18,21)
InChIKeyJTGUOOSJFJWIJW-UHFFFAOYSA-N
XLogP2.75
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633544
(2-amino-2-oxoethyl) 1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2626404
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
(3,3-dimethyl-2-oxobutyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633622
[2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl] 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16542085
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484259

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2122510) is (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(N)=O)cc12.
What is the InChIKey of (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JTGUOOSJFJWIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-12-6-13(16(22)23-8-14(18)21)24-15(12)20(19-9)7-10-2-4-11(17)5-3-10/h2-6H,7-8H2,1H3,(H2,18,21).
What are the key properties of (2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 363.83 g/mol, XLogP of 2.75, 5 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)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2122510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).