2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C19H17N5OS2 — CID 652572

IUPAC2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21
InChIInChI=1S/C19H17N5OS2/c1-13-5-2-3-7-16(13)24-18-15(10-23-24)19(22-12-21-18)27-11-17(25)20-9-14-6-4-8-26-14/h2-8,10,12H,9,11H2,1H3,(H,20,25)
InChIKeyITTFNBPXAGMDRZ-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.59
Rot. Bonds6

About 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 652572) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID652572
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21
InChIInChI=1S/C19H17N5OS2/c1-13-5-2-3-7-16(13)24-18-15(10-23-24)19(22-12-21-18)27-11-17(25)20-9-14-6-4-8-26-14/h2-8,10,12H,9,11H2,1H3,(H,20,25)
InChIKeyITTFNBPXAGMDRZ-UHFFFAOYSA-N
XLogP3.59
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-Methylphenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea
CID 25138109
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
3,3-Dimethyl-1-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylbutan-2-one
CID 2653436
2-(4-Methylamino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-hexanoic acid amide
CID 10248600
N-tert-butyl-2-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 859496
Methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199975
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 652572) is 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is Cc1ccccc1-n1ncc2c(SCC(=O)NCc3cccs3)ncnc21.
What is the InChIKey of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is ITTFNBPXAGMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-13-5-2-3-7-16(13)24-18-15(10-23-24)19(22-12-21-18)27-11-17(25)20-9-14-6-4-8-26-14/h2-8,10,12H,9,11H2,1H3,(H,20,25).
What are the key properties of 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 652572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).