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

C21H17FN2O3S — CID 53008827

IUPAC2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)OCCOc3ccccc3)sc21
InChIInChI=1S/C21H17FN2O3S/c1-24-20-16(19(23-24)15-9-5-6-10-17(15)22)13-18(28-20)21(25)27-12-11-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
InChIKeyZYOQKDGIXAJUOZ-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.68
Rot. Bonds6

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

2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008827) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008827
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCn1nc(-c2ccccc2F)c2cc(C(=O)OCCOc3ccccc3)sc21
InChIInChI=1S/C21H17FN2O3S/c1-24-20-16(19(23-24)15-9-5-6-10-17(15)22)13-18(28-20)21(25)27-12-11-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
InChIKeyZYOQKDGIXAJUOZ-UHFFFAOYSA-N
XLogP4.68
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008827) is 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is Cn1nc(-c2ccccc2F)c2cc(C(=O)OCCOc3ccccc3)sc21.
What is the InChIKey of 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZYOQKDGIXAJUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-24-20-16(19(23-24)15-9-5-6-10-17(15)22)13-18(28-20)21(25)27-12-11-26-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-(2-fluorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).