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

C17H14FN7O2S3 — CID 135442392

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1
InChIInChI=1S/C17H14FN7O2S3/c1-2-28-17-24-23-16(30-17)20-12(26)8-29-15-21-13-11(14(27)22-15)7-19-25(13)10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H,20,23,26)(H,21,22,27)
InChIKeyDITBMZJARXHXGQ-UHFFFAOYSA-N
MW463.55 g/mol
LogP2.94
Rot. Bonds7

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

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (PubChem CID 135442392) has the molecular formula C17H14FN7O2S3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
PubChem CID135442392
Molecular FormulaC17H14FN7O2S3
Molecular Weight463.55 g/mol
Exact Mass463.04
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
SMILESCCSc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1
InChIInChI=1S/C17H14FN7O2S3/c1-2-28-17-24-23-16(30-17)20-12(26)8-29-15-21-13-11(14(27)22-15)7-19-25(13)10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H,20,23,26)(H,21,22,27)
InChIKeyDITBMZJARXHXGQ-UHFFFAOYSA-N
XLogP2.94
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.94
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 N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide (CID 135442392) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-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-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is CCSc1nnc(NC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
The InChIKey is DITBMZJARXHXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O2S3/c1-2-28-17-24-23-16(30-17)20-12(26)8-29-15-21-13-11(14(27)22-15)7-19-25(13)10-5-3-9(18)4-6-10/h3-7H,2,8H2,1H3,(H,20,23,26)(H,21,22,27).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide has a molecular weight of 463.55 g/mol, XLogP of 2.94, 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-[[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 135442392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).