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

C14H17N7O2S3 — CID 146636582

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3C(C)C)c(=O)[nH]2)s1
InChIInChI=1S/C14H17N7O2S3/c1-4-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7(2)3/h5,7H,4,6H2,1-3H3,(H,16,19,22)(H,17,18,23)
InChIKeyBJTHTHCJDXKASG-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.39
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 146636582) has the molecular formula C14H17N7O2S3 and a molecular weight of 411.54 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID146636582
Molecular FormulaC14H17N7O2S3
Molecular Weight411.54 g/mol
Exact Mass411.06
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3C(C)C)c(=O)[nH]2)s1
InChIInChI=1S/C14H17N7O2S3/c1-4-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7(2)3/h5,7H,4,6H2,1-3H3,(H,16,19,22)(H,17,18,23)
InChIKeyBJTHTHCJDXKASG-UHFFFAOYSA-N
XLogP2.39
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.39
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
US12187729, Example 31
CID 146636538
US12187729, Example 1
CID 146636516
US12187729, Example 21
CID 146636529
US12187729, Example 28
CID 146636571
US12187729, Example 19
CID 146636634
US12187729, Example 48
CID 146659616
3-(1-(tert-butyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16882088
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135731945
2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135870113
1-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrazole-4-carboxamide
CID 4772210

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[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-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 146636582) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[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-propan-2-yl-5H-pyrazolo[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-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nc3c(cnn3C(C)C)c(=O)[nH]2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is BJTHTHCJDXKASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O2S3/c1-4-24-14-20-19-13(26-14)16-9(22)6-25-12-17-10-8(11(23)18-12)5-15-21(10)7(2)3/h5,7H,4,6H2,1-3H3,(H,16,19,22)(H,17,18,23).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 411.54 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 146636582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).