ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate

C14H18N2O2S — CID 52574658

IUPACethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-4-18-13(17)6-5-7-19-14-12(9-15)10(2)8-11(3)16-14/h8H,4-7H2,1-3H3
InChIKeyRYQJCILJTQJWIL-UHFFFAOYSA-N
MW278.38 g/mol
LogP3.01
Rot. Bonds6

About ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate

ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate (PubChem CID 52574658) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate
PubChem CID52574658
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H18N2O2S/c1-4-18-13(17)6-5-7-19-14-12(9-15)10(2)8-11(3)16-14/h8H,4-7H2,1-3H3
InChIKeyRYQJCILJTQJWIL-UHFFFAOYSA-N
XLogP3.01
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate (CID 52574658) is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate is CCOC(=O)CCCSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate?
The InChIKey is RYQJCILJTQJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-18-13(17)6-5-7-19-14-12(9-15)10(2)8-11(3)16-14/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate?
ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate has a molecular weight of 278.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]butanoate is sourced from PubChem (CID 52574658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).