2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid

C16H14N4O2S — CID 70650358

IUPAC2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cccc2ccnnc12)C(=O)O
InChIInChI=1S/C16H14N4O2S/c1-16(2,15(21)22)23-12-8-17-9-18-14(12)11-5-3-4-10-6-7-19-20-13(10)11/h3-9H,1-2H3,(H,21,22)
InChIKeyRNTVVLAEINLDEA-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid

2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid (PubChem CID 70650358) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid
PubChem CID70650358
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1cncnc1-c1cccc2ccnnc12)C(=O)O
InChIInChI=1S/C16H14N4O2S/c1-16(2,15(21)22)23-12-8-17-9-18-14(12)11-5-3-4-10-6-7-19-20-13(10)11/h3-9H,1-2H3,(H,21,22)
InChIKeyRNTVVLAEINLDEA-UHFFFAOYSA-N
XLogP3.04
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid (CID 70650358) is 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid is CC(C)(Sc1cncnc1-c1cccc2ccnnc12)C(=O)O.
What is the InChIKey of 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid?
The InChIKey is RNTVVLAEINLDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-16(2,15(21)22)23-12-8-17-9-18-14(12)11-5-3-4-10-6-7-19-20-13(10)11/h3-9H,1-2H3,(H,21,22).
What are the key properties of 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid?
2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cinnolin-8-ylpyrimidin-5-yl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 70650358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).