2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C16H12FN7O2S2 — CID 135506691

IUPAC2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1
InChIInChI=1S/C16H12FN7O2S2/c1-8-22-23-16(28-8)19-12(25)7-27-15-20-13-11(14(26)21-15)6-18-24(13)10-4-2-9(17)3-5-10/h2-6H,7H2,1H3,(H,19,23,25)(H,20,21,26)
InChIKeyPFJJEMQFYJCGOY-UHFFFAOYSA-N
MW417.45 g/mol
LogP2.14
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 135506691) has the molecular formula C16H12FN7O2S2 and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID135506691
Molecular FormulaC16H12FN7O2S2
Molecular Weight417.45 g/mol
Exact Mass417.05
IUPAC Name2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1
InChIInChI=1S/C16H12FN7O2S2/c1-8-22-23-16(28-8)19-12(25)7-27-15-20-13-11(14(26)21-15)6-18-24(13)10-4-2-9(17)3-5-10/h2-6H,7H2,1H3,(H,19,23,25)(H,20,21,26)
InChIKeyPFJJEMQFYJCGOY-UHFFFAOYSA-N
XLogP2.14
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 135506691) is 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PFJJEMQFYJCGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN7O2S2/c1-8-22-23-16(28-8)19-12(25)7-27-15-20-13-11(14(26)21-15)6-18-24(13)10-4-2-9(17)3-5-10/h2-6H,7H2,1H3,(H,19,23,25)(H,20,21,26).
What are the key properties of 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 417.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 135506691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).