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

C12H10BrN7O2S2 — CID 146636536

IUPACN-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2C2CC2)c(=O)[nH]1)Nc1nnc(Br)s1
InChIInChI=1S/C12H10BrN7O2S2/c13-10-18-19-12(24-10)15-7(21)4-23-11-16-8-6(9(22)17-11)3-14-20(8)5-1-2-5/h3,5H,1-2,4H2,(H,15,19,21)(H,16,17,22)
InChIKeyMLLUJVGJOBJOEY-UHFFFAOYSA-N
MW428.30 g/mol
LogP1.80
Rot. Bonds5

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

N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 146636536) has the molecular formula C12H10BrN7O2S2 and a molecular weight of 428.30 g/mol. Its IUPAC name is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID146636536
Molecular FormulaC12H10BrN7O2S2
Molecular Weight428.30 g/mol
Exact Mass426.95
IUPAC NameN-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2c(cnn2C2CC2)c(=O)[nH]1)Nc1nnc(Br)s1
InChIInChI=1S/C12H10BrN7O2S2/c13-10-18-19-12(24-10)15-7(21)4-23-11-16-8-6(9(22)17-11)3-14-20(8)5-1-2-5/h3,5H,1-2,4H2,(H,15,19,21)(H,16,17,22)
InChIKeyMLLUJVGJOBJOEY-UHFFFAOYSA-N
XLogP1.80
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 146636536) is N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is O=C(CSc1nc2c(cnn2C2CC2)c(=O)[nH]1)Nc1nnc(Br)s1.
What is the InChIKey of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is MLLUJVGJOBJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN7O2S2/c13-10-18-19-12(24-10)15-7(21)4-23-11-16-8-6(9(22)17-11)3-14-20(8)5-1-2-5/h3,5H,1-2,4H2,(H,15,19,21)(H,16,17,22).
What are the key properties of N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 428.30 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1-cyclopropyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 146636536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).