ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate

C15H13N3O2S — CID 657961

IUPACethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N
InChIInChI=1S/C15H13N3O2S/c1-2-20-14(19)10-21-15-12(9-16)3-4-13(18-15)11-5-7-17-8-6-11/h3-8H,2,10H2,1H3
InChIKeyPSOFEUJECPFMAT-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate

ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate (PubChem CID 657961) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
PubChem CID657961
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Nameethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N
InChIInChI=1S/C15H13N3O2S/c1-2-20-14(19)10-21-15-12(9-16)3-4-13(18-15)11-5-7-17-8-6-11/h3-8H,2,10H2,1H3
InChIKeyPSOFEUJECPFMAT-UHFFFAOYSA-N
XLogP2.67
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.67
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-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate (CID 657961) is ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(-c2ccncc2)ccc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is PSOFEUJECPFMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-20-14(19)10-21-15-12(9-16)3-4-13(18-15)11-5-7-17-8-6-11/h3-8H,2,10H2,1H3.
What are the key properties of ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-cyano-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 299.36 g/mol, XLogP of 2.67, 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-6-pyridin-4-yl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 657961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).