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

C14H15N7O2S3 — CID 146636535

IUPAC2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3C3CC3)c(=O)[nH]2)s1
InChIInChI=1S/C14H15N7O2S3/c1-2-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,16,19,22)(H,17,18,23)
InChIKeyILSXPRPUIPSFHL-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.15
Rot. Bonds7

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

2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 146636535) has the molecular formula C14H15N7O2S3 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID146636535
Molecular FormulaC14H15N7O2S3
Molecular Weight409.52 g/mol
Exact Mass409.04
IUPAC Name2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3C3CC3)c(=O)[nH]2)s1
InChIInChI=1S/C14H15N7O2S3/c1-2-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,16,19,22)(H,17,18,23)
InChIKeyILSXPRPUIPSFHL-UHFFFAOYSA-N
XLogP2.15
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 146636535) is 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2nc3c(cnn3C3CC3)c(=O)[nH]2)s1.
What is the InChIKey of 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ILSXPRPUIPSFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2S3/c1-2-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7-3-4-7/h5,7H,2-4,6H2,1H3,(H,16,19,22)(H,17,18,23).
What are the key properties of 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 409.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 146636535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).