phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H16N2O3S — CID 2587594

IUPACphenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccccc3)cc12
InChIInChI=1S/C21H16N2O3S/c1-14-17-12-19(21(25)26-13-18(24)15-8-4-2-5-9-15)27-20(17)23(22-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3
InChIKeyLGKMYDGVTOLZIA-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.44
Rot. Bonds5

About phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2587594) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Namephenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2587594
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Namephenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccccc3)cc12
InChIInChI=1S/C21H16N2O3S/c1-14-17-12-19(21(25)26-13-18(24)15-8-4-2-5-9-15)27-20(17)23(22-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3
InChIKeyLGKMYDGVTOLZIA-UHFFFAOYSA-N
XLogP4.44
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
(2-Amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 2503368
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2998933
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594
3-Methyl-1-(4-methylphenyl)thieno[2,3-c]pyrazole-5-carboxylic acid
CID 674051
Ethyl 4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
CID 57698147
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
[5-(3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid
CID 1171898

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2587594) is phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)c3ccccc3)cc12.
What is the InChIKey of phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LGKMYDGVTOLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-14-17-12-19(21(25)26-13-18(24)15-8-4-2-5-9-15)27-20(17)23(22-14)16-10-6-3-7-11-16/h2-12H,13H2,1H3.
What are the key properties of phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 376.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2587594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).