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

C20H17F3N2O4S — CID 2036055

IUPACethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H17F3N2O4S/c1-2-27-18(26)4-3-7-30-19-13(10-24)14(20(21,22)23)9-15(25-19)12-5-6-16-17(8-12)29-11-28-16/h5-6,8-9H,2-4,7,11H2,1H3
InChIKeySMIPMVPBCNDYAV-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.80
Rot. Bonds7

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

ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (PubChem CID 2036055) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
PubChem CID2036055
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Nameethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H17F3N2O4S/c1-2-27-18(26)4-3-7-30-19-13(10-24)14(20(21,22)23)9-15(25-19)12-5-6-16-17(8-12)29-11-28-16/h5-6,8-9H,2-4,7,11H2,1H3
InChIKeySMIPMVPBCNDYAV-UHFFFAOYSA-N
XLogP4.80
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetamide
CID 664621
3-(6-Benzo[1,3]dioxol-5-yl-3-cyano-4-trifluoromethyl-pyridin-2-ylsulfanyl)-propionic acid ethyl ester
CID 1005424
2-[(3,4-Diethoxybenzyl)thio]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 1045073
N-(6-cyano-1,3-benzodioxol-5-yl)-2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetamide
CID 1267226
Ethyl 4-{[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-oxobutanoate
CID 2010722
(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 cyclohexyl ester
CID 650077
(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-[(7-Ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)thio]acetic acid propan-2-yl ester
CID 855567
(7-Methyl-[1,3]dioxolo[4,5-g]quinolin-6-ylsulfanyl)-acetic acid isopropyl ester
CID 859504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The IUPAC name of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate (CID 2036055) is ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate is CCOC(=O)CCCSc1nc(-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]butanoate?
The InChIKey is SMIPMVPBCNDYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-2-27-18(26)4-3-7-30-19-13(10-24)14(20(21,22)23)9-15(25-19)12-5-6-16-17(8-12)29-11-28-16/h5-6,8-9H,2-4,7,11H2,1H3.
What are the key properties of ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate?
ethyl 4-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoate has a molecular weight of 438.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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]butanoate is sourced from PubChem (CID 2036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).