ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

C10H8ClNO3S — CID 15565856

IUPACethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(Cl)c2sccc2[nH]c1=O
InChIInChI=1S/C10H8ClNO3S/c1-2-15-10(14)6-7(11)8-5(3-4-16-8)12-9(6)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyJAOUCOHQJJAFGP-UHFFFAOYSA-N
MW257.70 g/mol
LogP2.42
Rot. Bonds2

About ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate

ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (PubChem CID 15565856) has the molecular formula C10H8ClNO3S and a molecular weight of 257.70 g/mol. Its IUPAC name is ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
PubChem CID15565856
Molecular FormulaC10H8ClNO3S
Molecular Weight257.70 g/mol
Exact Mass256.99
IUPAC Nameethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(Cl)c2sccc2[nH]c1=O
InChIInChI=1S/C10H8ClNO3S/c1-2-15-10(14)6-7(11)8-5(3-4-16-8)12-9(6)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeyJAOUCOHQJJAFGP-UHFFFAOYSA-N
XLogP2.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate (CID 15565856) is ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(Cl)c2sccc2[nH]c1=O.
What is the InChIKey of ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is JAOUCOHQJJAFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3S/c1-2-15-10(14)6-7(11)8-5(3-4-16-8)12-9(6)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate?
ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 257.70 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-oxo-4H-thieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 15565856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).