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

C19H15F3N2O4S — CID 1005424

IUPACethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H15F3N2O4S/c1-2-26-17(25)5-6-29-18-12(9-23)13(19(20,21)22)8-14(24-18)11-3-4-15-16(7-11)28-10-27-15/h3-4,7-8H,2,5-6,10H2,1H3
InChIKeyJCKKUKMMDIAXPR-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.41
Rot. Bonds6

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

ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (PubChem CID 1005424) has the molecular formula C19H15F3N2O4S and a molecular weight of 424.40 g/mol. Its IUPAC name is ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
PubChem CID1005424
Molecular FormulaC19H15F3N2O4S
Molecular Weight424.40 g/mol
Exact Mass424.07
IUPAC Nameethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C19H15F3N2O4S/c1-2-26-17(25)5-6-29-18-12(9-23)13(19(20,21)22)8-14(24-18)11-3-4-15-16(7-11)28-10-27-15/h3-4,7-8H,2,5-6,10H2,1H3
InChIKeyJCKKUKMMDIAXPR-UHFFFAOYSA-N
XLogP4.41
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate (CID 1005424) is ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N.
What is the InChIKey of ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is JCKKUKMMDIAXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4S/c1-2-26-17(25)5-6-29-18-12(9-23)13(19(20,21)22)8-14(24-18)11-3-4-15-16(7-11)28-10-27-15/h3-4,7-8H,2,5-6,10H2,1H3.
What are the key properties of ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate?
ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 424.40 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 1005424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).