2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid

C13H12N4O2S — CID 142117569

IUPAC2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
SMILESO=C(O)C(C1=CCCC=C1)n1cnc2[nH]ncc2c1=S
InChIInChI=1S/C13H12N4O2S/c18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h2,4-7,10H,1,3H2,(H,15,16)(H,18,19)
InChIKeyURLBDIFWULGPPW-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.39
Rot. Bonds3

About 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid

2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (PubChem CID 142117569) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
PubChem CID142117569
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid
SMILESO=C(O)C(C1=CCCC=C1)n1cnc2[nH]ncc2c1=S
InChIInChI=1S/C13H12N4O2S/c18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h2,4-7,10H,1,3H2,(H,15,16)(H,18,19)
InChIKeyURLBDIFWULGPPW-UHFFFAOYSA-N
XLogP2.39
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid (CID 142117569) is 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is O=C(O)C(C1=CCCC=C1)n1cnc2[nH]ncc2c1=S.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
The InChIKey is URLBDIFWULGPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-13(19)10(8-4-2-1-3-5-8)17-7-14-11-9(12(17)20)6-15-16-11/h2,4-7,10H,1,3H2,(H,15,16)(H,18,19).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid?
2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid has a molecular weight of 288.33 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-2-(4-sulfanylidene-1H-pyrazolo[5,4-d]pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 142117569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).