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

C20H16FN5O3S2 — CID 24601366

IUPACethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H16FN5O3S2/c1-2-29-20(28)14-7-8-30-19(14)25-16(27)10-31-18-15-9-24-26(17(15)22-11-23-18)13-5-3-12(21)4-6-13/h3-9,11H,2,10H2,1H3,(H,25,27)
InChIKeyCBNAMBXOGBREIL-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.92
Rot. Bonds7

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

ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 24601366) has the molecular formula C20H16FN5O3S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID24601366
Molecular FormulaC20H16FN5O3S2
Molecular Weight457.51 g/mol
Exact Mass457.07
IUPAC Nameethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1ccsc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H16FN5O3S2/c1-2-29-20(28)14-7-8-30-19(14)25-16(27)10-31-18-15-9-24-26(17(15)22-11-23-18)13-5-3-12(21)4-6-13/h3-9,11H,2,10H2,1H3,(H,25,27)
InChIKeyCBNAMBXOGBREIL-UHFFFAOYSA-N
XLogP3.92
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate (CID 24601366) is ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1ccsc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is CBNAMBXOGBREIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S2/c1-2-29-20(28)14-7-8-30-19(14)25-16(27)10-31-18-15-9-24-26(17(15)22-11-23-18)13-5-3-12(21)4-6-13/h3-9,11H,2,10H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate?
ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 24601366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).