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

C17H16ClN5O3S — CID 652284

IUPACethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O3S/c1-2-26-15(25)8-19-14(24)9-27-17-13-7-22-23(16(13)20-10-21-17)12-5-3-11(18)4-6-12/h3-7,10H,2,8-9H2,1H3,(H,19,24)
InChIKeyQTHBOVPTJUVISZ-UHFFFAOYSA-N
MW405.87 g/mol
LogP2.24
Rot. Bonds7

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

ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (PubChem CID 652284) has the molecular formula C17H16ClN5O3S and a molecular weight of 405.87 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
PubChem CID652284
Molecular FormulaC17H16ClN5O3S
Molecular Weight405.87 g/mol
Exact Mass405.07
IUPAC Nameethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN5O3S/c1-2-26-15(25)8-19-14(24)9-27-17-13-7-22-23(16(13)20-10-21-17)12-5-3-11(18)4-6-12/h3-7,10H,2,8-9H2,1H3,(H,19,24)
InChIKeyQTHBOVPTJUVISZ-UHFFFAOYSA-N
XLogP2.24
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.87
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
N-(oxolan-2-ylmethyl)-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 16312568
[2-(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 645281
[2-(1-p-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetylamino]-acetic acid ethyl ester
CID 654950
ethyl N-{[(1-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetyl}glycinate
CID 665742
ethyl 2-((1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)thio)acetate
CID 654052
ethyl 4-{[1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-piperidinecarboxylate
CID 1314791
[1-(4-Chloro-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl]-acetic acid ethyl ester
CID 645615
(1-Phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetic acid isopropyl ester
CID 645916
N-Phenyl-2-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl)-acetamide
CID 650239
2-[[1-(4-Methylphenyl)-4-pyrazolo[3,4-d]pyrimidinyl]thio]acetic acid ethyl ester
CID 655144
1-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-4-pyrazolo[3,4-d]pyrimidinamine
CID 661257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate (CID 652284) is ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
The InChIKey is QTHBOVPTJUVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S/c1-2-26-15(25)8-19-14(24)9-27-17-13-7-22-23(16(13)20-10-21-17)12-5-3-11(18)4-6-12/h3-7,10H,2,8-9H2,1H3,(H,19,24).
What are the key properties of ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate has a molecular weight of 405.87 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 652284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).