2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide

C20H16ClN5OS — CID 3533533

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5OS/c21-15-7-4-8-16(9-15)25-18(27)12-28-20-17-10-24-26(19(17)22-13-23-20)11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,25,27)
InChIKeyAFVUFRTUBPZDDK-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.26
Rot. Bonds6

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide (PubChem CID 3533533) has the molecular formula C20H16ClN5OS and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
PubChem CID3533533
Molecular FormulaC20H16ClN5OS
Molecular Weight409.90 g/mol
Exact Mass409.08
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClN5OS/c21-15-7-4-8-16(9-15)25-18(27)12-28-20-17-10-24-26(19(17)22-13-23-20)11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,25,27)
InChIKeyAFVUFRTUBPZDDK-UHFFFAOYSA-N
XLogP4.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide (CID 3533533) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide is O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cccc(Cl)c1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
The InChIKey is AFVUFRTUBPZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5OS/c21-15-7-4-8-16(9-15)25-18(27)12-28-20-17-10-24-26(19(17)22-13-23-20)11-14-5-2-1-3-6-14/h1-10,13H,11-12H2,(H,25,27).
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide has a molecular weight of 409.90 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 3533533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).