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

C17H14N2O4S — CID 660388

IUPACethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C17H14N2O4S/c1-2-21-16(20)9-24-17-12(8-18)3-5-13(19-17)11-4-6-14-15(7-11)23-10-22-14/h3-7H,2,9-10H2,1H3
InChIKeyVXZJGHPVKBQRGV-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.00
Rot. Bonds5

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

ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate (PubChem CID 660388) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate
PubChem CID660388
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Nameethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N
InChIInChI=1S/C17H14N2O4S/c1-2-21-16(20)9-24-17-12(8-18)3-5-13(19-17)11-4-6-14-15(7-11)23-10-22-14/h3-7H,2,9-10H2,1H3
InChIKeyVXZJGHPVKBQRGV-UHFFFAOYSA-N
XLogP3.00
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate (CID 660388) is ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N.
What is the InChIKey of ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate?
The InChIKey is VXZJGHPVKBQRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-2-21-16(20)9-24-17-12(8-18)3-5-13(19-17)11-4-6-14-15(7-11)23-10-22-14/h3-7H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate has a molecular weight of 342.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,3-benzodioxol-5-yl)-3-cyano-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 660388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).