cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate

C19H20N4O2S — CID 10109599

IUPACcyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
InChIInChI=1S/C19H20N4O2S/c24-19(25-14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)23-12-20-17-15(18(23)26)11-21-22-17/h1,3-4,7-8,11-12,14,16H,2,5-6,9-10H2,(H,21,22)
InChIKeyOVIUXQUUXNMHSB-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.95
Rot. Bonds4

About cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate

cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate (PubChem CID 10109599) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namecyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate
PubChem CID10109599
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Namecyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=S
InChIInChI=1S/C19H20N4O2S/c24-19(25-14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)23-12-20-17-15(18(23)26)11-21-22-17/h1,3-4,7-8,11-12,14,16H,2,5-6,9-10H2,(H,21,22)
InChIKeyOVIUXQUUXNMHSB-UHFFFAOYSA-N
XLogP3.95
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The IUPAC name of cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate (CID 10109599) is cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate.
What is the SMILES notation for cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The canonical SMILES for cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate is O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH]ncc2c1=S.
What is the InChIKey of cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate?
The InChIKey is OVIUXQUUXNMHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-19(25-14-9-5-2-6-10-14)16(13-7-3-1-4-8-13)23-12-20-17-15(18(23)26)11-21-22-17/h1,3-4,7-8,11-12,14,16H,2,5-6,9-10H2,(H,21,22).
What are the key properties of cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate?
cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate has a molecular weight of 368.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetate is sourced from PubChem (CID 10109599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).