2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide

C15H15N5OS2 — CID 135476133

IUPAC2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(=S)c2cnn(-c3ccccc3)c2[nH]1)C(N)=O
InChIInChI=1S/C15H15N5OS2/c1-2-11(12(16)21)23-15-18-13-10(14(22)19-15)8-17-20(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,16,21)(H,18,19,22)
InChIKeyLIAGACZBVWWNOP-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.83
Rot. Bonds5

About 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide

2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide (PubChem CID 135476133) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide.

Molecular Properties

Compound Name2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide
PubChem CID135476133
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(=S)c2cnn(-c3ccccc3)c2[nH]1)C(N)=O
InChIInChI=1S/C15H15N5OS2/c1-2-11(12(16)21)23-15-18-13-10(14(22)19-15)8-17-20(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,16,21)(H,18,19,22)
InChIKeyLIAGACZBVWWNOP-UHFFFAOYSA-N
XLogP2.83
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CID 135408736
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
5-Amino-6-ethylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 940122
5-Amino-1-phenyl-6-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1855852
5-Amino-1-phenyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1983606
5-amino-6-(methylsulfanyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 709807
1-phenyl-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500631
methyl 2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)butanoate
CID 135515104
Ethyl 2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetate
CID 135464473
5-amino-6-(butylsulfanyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1985450
2-(4-Amino-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylsulfanyl)-pentanoic acid amide
CID 10712342

Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide?
The IUPAC name of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide (CID 135476133) is 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide.
What is the SMILES notation for 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide?
The canonical SMILES for 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide is CCC(Sc1nc(=S)c2cnn(-c3ccccc3)c2[nH]1)C(N)=O.
What is the InChIKey of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide?
The InChIKey is LIAGACZBVWWNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS2/c1-2-11(12(16)21)23-15-18-13-10(14(22)19-15)8-17-20(13)9-6-4-3-5-7-9/h3-8,11H,2H2,1H3,(H2,16,21)(H,18,19,22).
What are the key properties of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide?
2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide has a molecular weight of 345.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanamide is sourced from PubChem (CID 135476133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).