ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate

C18H14FN5O2S — CID 985265

IUPACethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3scc(-c4ccc(F)cc4)c23)c1N
InChIInChI=1S/C18H14FN5O2S/c1-2-26-18(25)12-7-23-24(15(12)20)16-14-13(8-27-17(14)22-9-21-16)10-3-5-11(19)6-4-10/h3-9H,2,20H2,1H3
InChIKeyFISJOMQHWPLNLW-UHFFFAOYSA-N
MW383.41 g/mol
LogP3.44
Rot. Bonds4

About ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 985265) has the molecular formula C18H14FN5O2S and a molecular weight of 383.41 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID985265
Molecular FormulaC18H14FN5O2S
Molecular Weight383.41 g/mol
Exact Mass383.09
IUPAC Nameethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3scc(-c4ccc(F)cc4)c23)c1N
InChIInChI=1S/C18H14FN5O2S/c1-2-26-18(25)12-7-23-24(15(12)20)16-14-13(8-27-17(14)22-9-21-16)10-3-5-11(19)6-4-10/h3-9H,2,20H2,1H3
InChIKeyFISJOMQHWPLNLW-UHFFFAOYSA-N
XLogP3.44
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate (CID 985265) is ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3scc(-c4ccc(F)cc4)c23)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is FISJOMQHWPLNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O2S/c1-2-26-18(25)12-7-23-24(15(12)20)16-14-13(8-27-17(14)22-9-21-16)10-3-5-11(19)6-4-10/h3-9H,2,20H2,1H3.
What are the key properties of ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 985265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).