(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C22H19N3O3S — CID 8874054

IUPAC(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)Nc1cccc(OC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)c1
InChIInChI=1S/C22H19N3O3S/c1-14-19-12-20(22(27)28-18-10-6-9-17(11-18)23-15(2)26)29-21(19)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyZBHBQSIMCNJXST-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.63
Rot. Bonds5

About (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 8874054) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID8874054
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCC(=O)Nc1cccc(OC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)c1
InChIInChI=1S/C22H19N3O3S/c1-14-19-12-20(22(27)28-18-10-6-9-17(11-18)23-15(2)26)29-21(19)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,23,26)
InChIKeyZBHBQSIMCNJXST-UHFFFAOYSA-N
XLogP4.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 26187981
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 40765052
1-benzyl-N-(2-methoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2430094
[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2108980
1-benzyl-N-[4-(2-methoxyethoxy)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112821607
N-(3-acetylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 7958946
1-benzyl-N-isoquinolin-5-yl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8763036
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325
1-benzyl-N-(2,5-dimethoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9098488
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 8874054) is (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is CC(=O)Nc1cccc(OC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)c1.
What is the InChIKey of (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZBHBQSIMCNJXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-19-12-20(22(27)28-18-10-6-9-17(11-18)23-15(2)26)29-21(19)25(24-14)13-16-7-4-3-5-8-16/h3-12H,13H2,1-2H3,(H,23,26).
What are the key properties of (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 8874054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).