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

C21H18FN5O3S2 — CID 24601389

IUPACethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H18FN5O3S2/c1-3-30-21(29)18-12(2)8-17(32-18)26-16(28)10-31-20-15-9-25-27(19(15)23-11-24-20)14-6-4-13(22)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,26,28)
InChIKeyIHVFZZZLWIBXJK-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.23
Rot. Bonds7

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

ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 24601389) has the molecular formula C21H18FN5O3S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID24601389
Molecular FormulaC21H18FN5O3S2
Molecular Weight471.54 g/mol
Exact Mass471.08
IUPAC Nameethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1C
InChIInChI=1S/C21H18FN5O3S2/c1-3-30-21(29)18-12(2)8-17(32-18)26-16(28)10-31-20-15-9-25-27(19(15)23-11-24-20)14-6-4-13(22)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,26,28)
InChIKeyIHVFZZZLWIBXJK-UHFFFAOYSA-N
XLogP4.23
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Ethyl 4-[(4-fluorophenyl)amino]-5-methylthieno[2,3-D]pyrimidine-6-carboxylate hydrochloride
CID 709073
2-{2-[1-(2-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetylamino}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
CID 3193806
Methyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 44117836
ethyl 2-({[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetyl}amino)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 5291581
Ethyl 5-methyl-4-[(1-methylpyrazol-3-yl)amino]-2-(phenylsulfanylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 16258499
Ethyl 4,5-dimethyl-2-({[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 1111156
Ethyl 2-(2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)acetamido)-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1280499
Ethyl 2-({[5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3122964
Ethyl 4-(2-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 3693860
ethyl 2-(2-((1-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetamido)benzoate
CID 16832336
Methyl 5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-12-methyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 50743653
Ethyl 5-methyl-2-(3-pyridyl)-4-(3,4,5-trifluoroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 129903334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate (CID 24601389) is ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(F)cc2)cc1C.
What is the InChIKey of ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is IHVFZZZLWIBXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S2/c1-3-30-21(29)18-12(2)8-17(32-18)26-16(28)10-31-20-15-9-25-27(19(15)23-11-24-20)14-6-4-13(22)5-7-14/h4-9,11H,3,10H2,1-2H3,(H,26,28).
What are the key properties of ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 471.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24601389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).