cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate

C19H20N4O3S — CID 10110572

IUPACcyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C19H20N4O3S/c24-17-14-16(21-22-17)20-11-23(18(14)27)15(12-7-3-1-4-8-12)19(25)26-13-9-5-2-6-10-13/h1,3-4,7-8,11,13,15H,2,5-6,9-10H2,(H2,21,22,24)
InChIKeyKAQYHDDTYAUWID-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.25
Rot. Bonds4

About cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate

cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate (PubChem CID 10110572) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate.

Molecular Properties

Compound Namecyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate
PubChem CID10110572
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namecyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate
SMILESO=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S
InChIInChI=1S/C19H20N4O3S/c24-17-14-16(21-22-17)20-11-23(18(14)27)15(12-7-3-1-4-8-12)19(25)26-13-9-5-2-6-10-13/h1,3-4,7-8,11,13,15H,2,5-6,9-10H2,(H2,21,22,24)
InChIKeyKAQYHDDTYAUWID-UHFFFAOYSA-N
XLogP3.25
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.25
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-(3-Oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetic acid
CID 9814885
Cyclohexyl 2-(3,4-dioxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate
CID 9969275
Cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[4,3-c]pyridin-5-yl)-2-phenylacetate
CID 10156805
5-[2-(3-Hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-3-one
CID 10200093

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate?
The IUPAC name of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate (CID 10110572) is cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate.
What is the SMILES notation for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate?
The canonical SMILES for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate is O=C(OC1CCCCC1)C(c1ccccc1)n1cnc2[nH][nH]c(=O)c2c1=S.
What is the InChIKey of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate?
The InChIKey is KAQYHDDTYAUWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-17-14-16(21-22-17)20-11-23(18(14)27)15(12-7-3-1-4-8-12)19(25)26-13-9-5-2-6-10-13/h1,3-4,7-8,11,13,15H,2,5-6,9-10H2,(H2,21,22,24).
What are the key properties of cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate?
cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate has a molecular weight of 384.46 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-(3-oxo-4-sulfanylidene-1,2-dihydropyrazolo[3,4-d]pyrimidin-5-yl)-2-phenylacetate is sourced from PubChem (CID 10110572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).