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

C20H16FN3O2S — CID 53008848

IUPAC2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCc3ccccn3)cc12
InChIInChI=1S/C20H16FN3O2S/c1-13-17-12-18(20(25)26-10-8-15-6-2-3-9-22-15)27-19(17)24(23-13)16-7-4-5-14(21)11-16/h2-7,9,11-12H,8,10H2,1H3
InChIKeyJKSKINGEQYRXEK-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.33
Rot. Bonds5

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

2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 53008848) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID53008848
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCc3ccccn3)cc12
InChIInChI=1S/C20H16FN3O2S/c1-13-17-12-18(20(25)26-10-8-15-6-2-3-9-22-15)27-19(17)24(23-13)16-7-4-5-14(21)11-16/h2-7,9,11-12H,8,10H2,1H3
InChIKeyJKSKINGEQYRXEK-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 53008848) is 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2cccc(F)c2)c2sc(C(=O)OCCc3ccccn3)cc12.
What is the InChIKey of 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JKSKINGEQYRXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-13-17-12-18(20(25)26-10-8-15-6-2-3-9-22-15)27-19(17)24(23-13)16-7-4-5-14(21)11-16/h2-7,9,11-12H,8,10H2,1H3.
What are the key properties of 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 1-(3-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 53008848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).