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

C16H17N5OS2 — CID 135419308

IUPAC2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide
SMILESCCCC(Sc1nc(=S)c2cnn(-c3ccccc3)c2[nH]1)C(N)=O
InChIInChI=1S/C16H17N5OS2/c1-2-6-12(13(17)22)24-16-19-14-11(15(23)20-16)9-18-21(14)10-7-4-3-5-8-10/h3-5,7-9,12H,2,6H2,1H3,(H2,17,22)(H,19,20,23)
InChIKeyCOMOYSAYNXMJSY-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.22
Rot. Bonds6

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

2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide (PubChem CID 135419308) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide.

Molecular Properties

Compound Name2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide
PubChem CID135419308
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide
SMILESCCCC(Sc1nc(=S)c2cnn(-c3ccccc3)c2[nH]1)C(N)=O
InChIInChI=1S/C16H17N5OS2/c1-2-6-12(13(17)22)24-16-19-14-11(15(23)20-16)9-18-21(14)10-7-4-3-5-8-10/h3-5,7-9,12H,2,6H2,1H3,(H2,17,22)(H,19,20,23)
InChIKeyCOMOYSAYNXMJSY-UHFFFAOYSA-N
XLogP3.22
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide?
The IUPAC name of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide (CID 135419308) is 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide.
What is the SMILES notation for 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide?
The canonical SMILES for 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide is CCCC(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]pentanamide?
The InChIKey is COMOYSAYNXMJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-2-6-12(13(17)22)24-16-19-14-11(15(23)20-16)9-18-21(14)10-7-4-3-5-8-10/h3-5,7-9,12H,2,6H2,1H3,(H2,17,22)(H,19,20,23).
What are the key properties of 2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide?
2-[(1-phenyl-4-sulfanylidene-7H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]pentanamide has a molecular weight of 359.48 g/mol, XLogP of 3.22, 6 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]pentanamide is sourced from PubChem (CID 135419308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).