ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate

C18H19N5O3S — CID 665742

IUPACethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H19N5O3S/c1-2-26-16(25)9-19-15(24)11-27-18-14-8-22-23(17(14)20-12-21-18)10-13-6-4-3-5-7-13/h3-8,12H,2,9-11H2,1H3,(H,19,24)
InChIKeyKUEJDICNSSXNHS-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.65
Rot. Bonds8

About ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate

ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate (PubChem CID 665742) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
PubChem CID665742
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Nameethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2Cc1ccccc1
InChIInChI=1S/C18H19N5O3S/c1-2-26-16(25)9-19-15(24)11-27-18-14-8-22-23(17(14)20-12-21-18)10-13-6-4-3-5-7-13/h3-8,12H,2,9-11H2,1H3,(H,19,24)
InChIKeyKUEJDICNSSXNHS-UHFFFAOYSA-N
XLogP1.65
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 4017402
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3533533
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112770726
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 3697462
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 3346813
ethyl 4-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-3-oxobutanoate
CID 7160554
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
1-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16729550
ethyl 2-[[2-[3-(3-chlorophenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylacetyl]amino]acetate
CID 7163468
1-benzyl-4-[(2,6-dichlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2045522
2-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 701292
2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1445402

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate (CID 665742) is ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2Cc1ccccc1.
What is the InChIKey of ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
The InChIKey is KUEJDICNSSXNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-2-26-16(25)9-19-15(24)11-27-18-14-8-22-23(17(14)20-12-21-18)10-13-6-4-3-5-7-13/h3-8,12H,2,9-11H2,1H3,(H,19,24).
What are the key properties of ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate?
ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate has a molecular weight of 385.45 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]amino]acetate is sourced from PubChem (CID 665742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).