ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate

C20H15FN6O2S2 — CID 16603774

IUPACethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H15FN6O2S2/c1-2-29-20(28)16-15(13(7-22)17(23)31-16)9-30-19-14-8-26-27(18(14)24-10-25-19)12-5-3-11(21)4-6-12/h3-6,8,10H,2,9,23H2,1H3
InChIKeyMFPNGQRMWFKFRR-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.94
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate (PubChem CID 16603774) has the molecular formula C20H15FN6O2S2 and a molecular weight of 454.51 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate
PubChem CID16603774
Molecular FormulaC20H15FN6O2S2
Molecular Weight454.51 g/mol
Exact Mass454.07
IUPAC Nameethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H15FN6O2S2/c1-2-29-20(28)16-15(13(7-22)17(23)31-16)9-30-19-14-8-26-27(18(14)24-10-25-19)12-5-3-11(21)4-6-12/h3-6,8,10H,2,9,23H2,1H3
InChIKeyMFPNGQRMWFKFRR-UHFFFAOYSA-N
XLogP3.94
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate (CID 16603774) is ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate?
The InChIKey is MFPNGQRMWFKFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2S2/c1-2-29-20(28)16-15(13(7-22)17(23)31-16)9-30-19-14-8-26-27(18(14)24-10-25-19)12-5-3-11(21)4-6-12/h3-6,8,10H,2,9,23H2,1H3.
What are the key properties of ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]thiophene-2-carboxylate is sourced from PubChem (CID 16603774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).