ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate

C13H12N2O4S2 — CID 54725577

IUPACethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H12N2O4S2/c1-3-19-12(18)6(2)20-13-7(5-14)10-11(21-13)8(16)4-9(17)15-10/h4,6H,3H2,1-2H3,(H2,15,16,17)
InChIKeyQRHOREWONMEVAJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.21
Rot. Bonds4

About ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate

ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate (PubChem CID 54725577) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate
PubChem CID54725577
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Nameethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H12N2O4S2/c1-3-19-12(18)6(2)20-13-7(5-14)10-11(21-13)8(16)4-9(17)15-10/h4,6H,3H2,1-2H3,(H2,15,16,17)
InChIKeyQRHOREWONMEVAJ-UHFFFAOYSA-N
XLogP2.21
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate (CID 54725577) is ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate?
The InChIKey is QRHOREWONMEVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c1-3-19-12(18)6(2)20-13-7(5-14)10-11(21-13)8(16)4-9(17)15-10/h4,6H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate?
ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate has a molecular weight of 324.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 54725577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).