2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C16H15FN2O3S — CID 53008850

IUPAC2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOCCOC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1
InChIInChI=1S/C16H15FN2O3S/c1-10-13-9-14(16(20)22-7-6-21-2)23-15(13)19(18-10)12-5-3-4-11(17)8-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDIKGXHBMORZZHY-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.34
Rot. Bonds5

About 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008850) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008850
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCOCCOC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1
InChIInChI=1S/C16H15FN2O3S/c1-10-13-9-14(16(20)22-7-6-21-2)23-15(13)19(18-10)12-5-3-4-11(17)8-12/h3-5,8-9H,6-7H2,1-2H3
InChIKeyDIKGXHBMORZZHY-UHFFFAOYSA-N
XLogP3.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008850) is 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is COCCOC(=O)c1cc2c(C)nn(-c3cccc(F)c3)c2s1.
What is the InChIKey of 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is DIKGXHBMORZZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10-13-9-14(16(20)22-7-6-21-2)23-15(13)19(18-10)12-5-3-4-11(17)8-12/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).