2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid

C16H16N2O3S2 — CID 22299989

IUPAC2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-10-3-5-12(6-4-10)13(19)8-23-16-17-11(2)7-14(18-16)22-9-15(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyGNVQAZNOUSKHHV-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.25
Rot. Bonds7

About 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid

2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid (PubChem CID 22299989) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
PubChem CID22299989
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid
SMILESCc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)O)n2)cc1
InChIInChI=1S/C16H16N2O3S2/c1-10-3-5-12(6-4-10)13(19)8-23-16-17-11(2)7-14(18-16)22-9-15(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyGNVQAZNOUSKHHV-UHFFFAOYSA-N
XLogP3.25
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid (CID 22299989) is 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid is Cc1ccc(C(=O)CSc2nc(C)cc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is GNVQAZNOUSKHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-10-3-5-12(6-4-10)13(19)8-23-16-17-11(2)7-14(18-16)22-9-15(20)21/h3-7H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid?
2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 348.45 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 22299989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).