[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C17H13FN2O4S — CID 2080190

IUPAC[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H]3CCOC3=O)cc12
InChIInChI=1S/C17H13FN2O4S/c1-9-12-8-14(17(22)24-13-6-7-23-16(13)21)25-15(12)20(19-9)11-4-2-10(18)3-5-11/h2-5,8,13H,6-7H2,1H3/t13-/m0/s1
InChIKeyNZSWRFJIZIXLGX-ZDUSSCGKSA-N
MW360.37 g/mol
LogP3.01
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2080190) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2080190
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H]3CCOC3=O)cc12
InChIInChI=1S/C17H13FN2O4S/c1-9-12-8-14(17(22)24-13-6-7-23-16(13)21)25-15(12)20(19-9)11-4-2-10(18)3-5-11/h2-5,8,13H,6-7H2,1H3/t13-/m0/s1
InChIKeyNZSWRFJIZIXLGX-ZDUSSCGKSA-N
XLogP3.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2080190) is [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H]3CCOC3=O)cc12.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NZSWRFJIZIXLGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-9-12-8-14(17(22)24-13-6-7-23-16(13)21)25-15(12)20(19-9)11-4-2-10(18)3-5-11/h2-5,8,13H,6-7H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2080190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).