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

C12H13N7O3S2 — CID 135870113

IUPAC2-[[1-(2-hydroxyethyl)-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(cnn3CCO)c(=O)[nH]2)s1
InChIInChI=1S/C12H13N7O3S2/c1-6-17-18-12(24-6)14-8(21)5-23-11-15-9-7(10(22)16-11)4-13-19(9)2-3-20/h4,20H,2-3,5H2,1H3,(H,14,18,21)(H,15,16,22)
InChIKeyIQKRBYAZEBUZEL-UHFFFAOYSA-N
MW367.42 g/mol
LogP0.00
Rot. Bonds6

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

2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 135870113) has the molecular formula C12H13N7O3S2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID135870113
Molecular FormulaC12H13N7O3S2
Molecular Weight367.42 g/mol
Exact Mass367.05
IUPAC Name2-[[1-(2-hydroxyethyl)-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(cnn3CCO)c(=O)[nH]2)s1
InChIInChI=1S/C12H13N7O3S2/c1-6-17-18-12(24-6)14-8(21)5-23-11-15-9-7(10(22)16-11)4-13-19(9)2-3-20/h4,20H,2-3,5H2,1H3,(H,14,18,21)(H,15,16,22)
InChIKeyIQKRBYAZEBUZEL-UHFFFAOYSA-N
XLogP0.00
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 135870113) is 2-[[1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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(cnn3CCO)c(=O)[nH]2)s1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is IQKRBYAZEBUZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O3S2/c1-6-17-18-12(24-6)14-8(21)5-23-11-15-9-7(10(22)16-11)4-13-19(9)2-3-20/h4,20H,2-3,5H2,1H3,(H,14,18,21)(H,15,16,22).
What are the key properties of 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[[1-(2-hydroxyethyl)-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 367.42 g/mol, XLogP of 0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-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 135870113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).