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

C11H11N7O2S3 — CID 135731945

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)s1
InChIInChI=1S/C11H11N7O2S3/c1-2-21-11-18-17-10(23-11)13-6(19)4-22-9-14-7-5(3-12-16-7)8(20)15-9/h3H,2,4H2,1H3,(H,13,17,19)(H2,12,14,15,16,20)
InChIKeyUTNPXZVADFMUBY-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.34
Rot. Bonds6

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135731945) has the molecular formula C11H11N7O2S3 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135731945
Molecular FormulaC11H11N7O2S3
Molecular Weight369.46 g/mol
Exact Mass369.01
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)s1
InChIInChI=1S/C11H11N7O2S3/c1-2-21-11-18-17-10(23-11)13-6(19)4-22-9-14-7-5(3-12-16-7)8(20)15-9/h3H,2,4H2,1H3,(H,13,17,19)(H2,12,14,15,16,20)
InChIKeyUTNPXZVADFMUBY-UHFFFAOYSA-N
XLogP1.34
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135472838
6-(propylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135517169
6-(isopentylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135472839
6-Ethylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135517158
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135541122
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135541135
N-tert-butyl-2-({4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}sulfanyl)acetamide
CID 135472824
6-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135517186
6-(butylthio)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135517173
6-(isopropylthio)-1,2,5,7-tetraaza-1,5-dihydro-4H-inden-4-one
CID 135541106
2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propylacetamide
CID 135472841
2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135515367

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135731945) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is UTNPXZVADFMUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N7O2S3/c1-2-21-11-18-17-10(23-11)13-6(19)4-22-9-14-7-5(3-12-16-7)8(20)15-9/h3H,2,4H2,1H3,(H,13,17,19)(H2,12,14,15,16,20).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 369.46 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135731945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).