ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

C20H17ClN6O3S2 — CID 649751

IUPACethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIInChI=1S/C20H17ClN6O3S2/c1-2-30-17(29)7-12-9-32-20(25-12)26-16(28)10-31-19-13-8-24-27(18(13)22-11-23-19)15-6-4-3-5-14(15)21/h3-6,8-9,11H,2,7,10H2,1H3,(H,25,26,28)
InChIKeyKWYOCQKYPDIKDC-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 649751) has the molecular formula C20H17ClN6O3S2 and a molecular weight of 488.98 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID649751
Molecular FormulaC20H17ClN6O3S2
Molecular Weight488.98 g/mol
Exact Mass488.05
IUPAC Nameethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1
InChIInChI=1S/C20H17ClN6O3S2/c1-2-30-17(29)7-12-9-32-20(25-12)26-16(28)10-31-19-13-8-24-27(18(13)22-11-23-19)15-6-4-3-5-14(15)21/h3-6,8-9,11H,2,7,10H2,1H3,(H,25,26,28)
InChIKeyKWYOCQKYPDIKDC-UHFFFAOYSA-N
XLogP3.76
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 649751) is ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)n1.
What is the InChIKey of ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is KWYOCQKYPDIKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3S2/c1-2-30-17(29)7-12-9-32-20(25-12)26-16(28)10-31-19-13-8-24-27(18(13)22-11-23-19)15-6-4-3-5-14(15)21/h3-6,8-9,11H,2,7,10H2,1H3,(H,25,26,28).
What are the key properties of ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 488.98 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[1-(2-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 649751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).