ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate

C20H15F3N2O5S — CID 2010722

IUPACethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H15F3N2O5S/c1-2-28-18(27)6-12(26)9-31-19-13(8-24)14(20(21,22)23)7-15(25-19)11-3-4-16-17(5-11)30-10-29-16/h3-5,7H,2,6,9-10H2,1H3
InChIKeySFKHIJWJOABWLL-UHFFFAOYSA-N
MW452.41 g/mol
LogP3.98
Rot. Bonds7

About ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate

ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 2010722) has the molecular formula C20H15F3N2O5S and a molecular weight of 452.41 g/mol. Its IUPAC name is ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID2010722
Molecular FormulaC20H15F3N2O5S
Molecular Weight452.41 g/mol
Exact Mass452.07
IUPAC Nameethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H15F3N2O5S/c1-2-28-18(27)6-12(26)9-31-19-13(8-24)14(20(21,22)23)7-15(25-19)11-3-4-16-17(5-11)30-10-29-16/h3-5,7H,2,6,9-10H2,1H3
InChIKeySFKHIJWJOABWLL-UHFFFAOYSA-N
XLogP3.98
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.41
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate with MolForge

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Related Compounds

3-(6-Benzo[1,3]dioxol-5-yl-3-cyano-4-trifluoromethyl-pyridin-2-ylsulfanyl)-propionic acid ethyl ester
CID 1005424
Ethyl 4-[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 2036055
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid ethyl ester
CID 649622
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid methyl ester
CID 651585
Ethyl 2-[6-(1,3-benzodioxol-5-yl)-3-cyanopyridin-2-yl]sulfanylacetate
CID 660388
2-[2-(1,3-Benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 698547
2-[(1,3-Benzodioxol-5-ylmethyl)thio]-4,6-dimethylnicotinonitrile
CID 976746
(7-Cyano-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid isopropyl ester
CID 1450739
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
2-(Allylsulfanyl)-6-(1,3-benzodioxol-5-yl)-4-(trifluoromethyl)nicotinonitrile
CID 2216825
2-[3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic acid
CID 1081226
2-[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 1005211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 2010722) is ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is SFKHIJWJOABWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O5S/c1-2-28-18(27)6-12(26)9-31-19-13(8-24)14(20(21,22)23)7-15(25-19)11-3-4-16-17(5-11)30-10-29-16/h3-5,7H,2,6,9-10H2,1H3.
What are the key properties of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 452.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2010722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).