2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid

C11H10N2O3S — CID 2526136

IUPAC2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCC(=O)c1cc(C#N)c(SCC(=O)O)nc1C
InChIInChI=1S/C11H10N2O3S/c1-6-9(7(2)14)3-8(4-12)11(13-6)17-5-10(15)16/h3H,5H2,1-2H3,(H,15,16)
InChIKeyVWDLFEVYYXMTPW-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.64
Rot. Bonds4

About 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid

2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 2526136) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID2526136
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCC(=O)c1cc(C#N)c(SCC(=O)O)nc1C
InChIInChI=1S/C11H10N2O3S/c1-6-9(7(2)14)3-8(4-12)11(13-6)17-5-10(15)16/h3H,5H2,1-2H3,(H,15,16)
InChIKeyVWDLFEVYYXMTPW-UHFFFAOYSA-N
XLogP1.64
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid (CID 2526136) is 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid is CC(=O)c1cc(C#N)c(SCC(=O)O)nc1C.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is VWDLFEVYYXMTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-6-9(7(2)14)3-8(4-12)11(13-6)17-5-10(15)16/h3H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 250.28 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 2526136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).