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

C17H15N7O2S3 — CID 175946644

IUPAC2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(C(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C(N)=O)s1
InChIInChI=1S/C17H15N7O2S3/c1-2-27-17-23-22-15(29-17)11(12(18)25)28-16-20-13-10(14(26)21-16)8-19-24(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,18,25)(H,20,21,26)
InChIKeyGIKQODNSFNSBOS-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.39
Rot. Bonds7

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

2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 175946644) has the molecular formula C17H15N7O2S3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID175946644
Molecular FormulaC17H15N7O2S3
Molecular Weight445.56 g/mol
Exact Mass445.04
IUPAC Name2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCSc1nnc(C(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C(N)=O)s1
InChIInChI=1S/C17H15N7O2S3/c1-2-27-17-23-22-15(29-17)11(12(18)25)28-16-20-13-10(14(26)21-16)8-19-24(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,18,25)(H,20,21,26)
InChIKeyGIKQODNSFNSBOS-UHFFFAOYSA-N
XLogP2.39
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 175946641
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
1-phenyl-6-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137272693
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 175946644) is 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CCSc1nnc(C(Sc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)C(N)=O)s1.
What is the InChIKey of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is GIKQODNSFNSBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S3/c1-2-27-17-23-22-15(29-17)11(12(18)25)28-16-20-13-10(14(26)21-16)8-19-24(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,18,25)(H,20,21,26).
What are the key properties of 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 445.56 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 2-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 175946644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).