ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate

C12H15N3O2S — CID 900091

IUPACethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nccc(N(C)C)c1C#N
InChIInChI=1S/C12H15N3O2S/c1-4-17-11(16)8-18-12-9(7-13)10(15(2)3)5-6-14-12/h5-6H,4,8H2,1-3H3
InChIKeyALEOZHWVEMAIHD-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.67
Rot. Bonds5

About ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate (PubChem CID 900091) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate
PubChem CID900091
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nccc(N(C)C)c1C#N
InChIInChI=1S/C12H15N3O2S/c1-4-17-11(16)8-18-12-9(7-13)10(15(2)3)5-6-14-12/h5-6H,4,8H2,1-3H3
InChIKeyALEOZHWVEMAIHD-UHFFFAOYSA-N
XLogP1.67
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate (CID 900091) is ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1nccc(N(C)C)c1C#N.
What is the InChIKey of ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is ALEOZHWVEMAIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-4-17-11(16)8-18-12-9(7-13)10(15(2)3)5-6-14-12/h5-6H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 265.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-cyano-4-(dimethylamino)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 900091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).