3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid

C12H16Cl2NO5PS2 — CID 146458873

IUPAC3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCOP(=O)(Oc1nc(SCCC(=O)O)c(Cl)cc1Cl)SCC
InChIInChI=1S/C12H16Cl2NO5PS2/c1-3-19-21(18,23-4-2)20-11-8(13)7-9(14)12(15-11)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyDBQZTUJSVCDEOI-UHFFFAOYSA-N
MW420.28 g/mol
LogP5.23
Rot. Bonds10

About 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid

3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 146458873) has the molecular formula C12H16Cl2NO5PS2 and a molecular weight of 420.28 g/mol. Its IUPAC name is 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID146458873
Molecular FormulaC12H16Cl2NO5PS2
Molecular Weight420.28 g/mol
Exact Mass418.96
IUPAC Name3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid
SMILESCCOP(=O)(Oc1nc(SCCC(=O)O)c(Cl)cc1Cl)SCC
InChIInChI=1S/C12H16Cl2NO5PS2/c1-3-19-21(18,23-4-2)20-11-8(13)7-9(14)12(15-11)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyDBQZTUJSVCDEOI-UHFFFAOYSA-N
XLogP5.23
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.28
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid with MolForge

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Related Compounds

(3,5-Dichloro-6-methylsulfanyl-2-pyridinyl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 90696926
3-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 72699445
3-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid
CID 175394498
S-{3,5-Dichloro-6-[(diethoxyphosphoryl)oxy]pyridin-2-yl}-L-cysteine
CID 71405901
S-{3,5-Dichloro-6-[(diethoxyphosphorothioyl)oxy]pyridin-2-yl}-L-cysteine
CID 71405902
6-[(3,5-Dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]hexanoic acid
CID 102063853
3-[(3,5-Dichloro-6-diethoxyphosphoryloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063854
3-[(3,5-Dichloro-6-dimethoxyphosphinothioyloxy-2-pyridinyl)sulfanyl]propanoic acid
CID 102063855
(3,6-Dichloro-5-methylsulfanyl-2-pyridinyl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 163002883

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid (CID 146458873) is 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid is CCOP(=O)(Oc1nc(SCCC(=O)O)c(Cl)cc1Cl)SCC.
What is the InChIKey of 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is DBQZTUJSVCDEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2NO5PS2/c1-3-19-21(18,23-4-2)20-11-8(13)7-9(14)12(15-11)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid?
3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 420.28 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dichloro-6-[ethoxy(ethylsulfanyl)phosphoryl]oxy-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 146458873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).