2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid

C18H16N2O3S — CID 671867

IUPAC2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-11-14(8-16(21)13-6-4-3-5-7-13)12(2)20-18(15(11)9-19)24-10-17(22)23/h3-7H,8,10H2,1-2H3,(H,22,23)
InChIKeyOMKSCEZGTOGLLV-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.17
Rot. Bonds6

About 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid

2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid (PubChem CID 671867) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid
PubChem CID671867
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)c(C#N)c(C)c1CC(=O)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-11-14(8-16(21)13-6-4-3-5-7-13)12(2)20-18(15(11)9-19)24-10-17(22)23/h3-7H,8,10H2,1-2H3,(H,22,23)
InChIKeyOMKSCEZGTOGLLV-UHFFFAOYSA-N
XLogP3.17
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Methyl [(5-acetyl-3-cyano-6-methylpyridin-2-yl)sulfanyl]acetate
CID 660422
5-Acetyl-2-{[(4-fluorophenyl)methyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 683835
2-(4-Cyano-1-phenyl-3-5,6,7,8-tetrahydroisoquinolylthio)acetic acid
CID 946998
2-(Benzylsulfanyl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1893077
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-(3-Cyano-4,6-diphenyl-2-pyridylthio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-(Benzylsulfanyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 720466
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
5-Acetyl-2-(2-cyano-benzylsulfanyl)-6-methyl-nicotinonitrile
CID 792263
5-Ethyl-4,6-dimethyl-2-{[2-oxo-2-(2-thienyl)ethyl]thio}nicotinonitrile
CID 2306393

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid (CID 671867) is 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)c(C#N)c(C)c1CC(=O)c1ccccc1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid?
The InChIKey is OMKSCEZGTOGLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-11-14(8-16(21)13-6-4-3-5-7-13)12(2)20-18(15(11)9-19)24-10-17(22)23/h3-7H,8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid?
2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-5-phenacyl-2-pyridinyl)sulfanyl]acetic acid is sourced from PubChem (CID 671867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).