ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate

C17H16N2O2S — CID 3156284

IUPACethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C17H16N2O2S/c1-3-21-17(20)12(2)22-16-14(11-18)9-10-15(19-16)13-7-5-4-6-8-13/h4-10,12H,3H2,1-2H3
InChIKeyLBOVBOOXCIMCNH-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.66
Rot. Bonds5

About ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate

ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 3156284) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate
PubChem CID3156284
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Nameethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-c2ccccc2)ccc1C#N
InChIInChI=1S/C17H16N2O2S/c1-3-21-17(20)12(2)22-16-14(11-18)9-10-15(19-16)13-7-5-4-6-8-13/h4-10,12H,3H2,1-2H3
InChIKeyLBOVBOOXCIMCNH-UHFFFAOYSA-N
XLogP3.66
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate (CID 3156284) is ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-c2ccccc2)ccc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is LBOVBOOXCIMCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-3-21-17(20)12(2)22-16-14(11-18)9-10-15(19-16)13-7-5-4-6-8-13/h4-10,12H,3H2,1-2H3.
What are the key properties of ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate?
ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 312.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 3156284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).