(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate

C21H14F2N2O3S — CID 125117785

IUPAC(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOc1cccc(-c2ccc(C#N)c(SCC(=O)Oc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C21H14F2N2O3S/c1-27-16-4-2-3-13(9-16)18-7-5-14(11-24)21(25-18)29-12-20(26)28-19-8-6-15(22)10-17(19)23/h2-10H,12H2,1H3
InChIKeyQLGRYWAHYRHXCR-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.60
Rot. Bonds6

About (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate

(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 125117785) has the molecular formula C21H14F2N2O3S and a molecular weight of 412.42 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
PubChem CID125117785
Molecular FormulaC21H14F2N2O3S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
SMILESCOc1cccc(-c2ccc(C#N)c(SCC(=O)Oc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C21H14F2N2O3S/c1-27-16-4-2-3-13(9-16)18-7-5-14(11-24)21(25-18)29-12-20(26)28-19-8-6-15(22)10-17(19)23/h2-10H,12H2,1H3
InChIKeyQLGRYWAHYRHXCR-UHFFFAOYSA-N
XLogP4.60
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 1004309
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 45032041
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 25249091
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 4013372
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-propylacetamide
CID 71296353
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1004316
2-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23744221
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
(2-fluorophenyl) 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 78776785
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 5258067

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate (CID 125117785) is (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate is COc1cccc(-c2ccc(C#N)c(SCC(=O)Oc3ccc(F)cc3F)n2)c1.
What is the InChIKey of (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is QLGRYWAHYRHXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O3S/c1-27-16-4-2-3-13(9-16)18-7-5-14(11-24)21(25-18)29-12-20(26)28-19-8-6-15(22)10-17(19)23/h2-10H,12H2,1H3.
What are the key properties of (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate?
(2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 412.42 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 125117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).