ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate

C19H17NO3S — CID 23585366

IUPACethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccc(C)cc1
InChIInChI=1S/C19H17NO3S/c1-3-23-16(22)11-15(21)18-17(13-8-6-12(2)7-9-13)14-5-4-10-20-19(14)24-18/h4-10H,3,11H2,1-2H3
InChIKeyKCNAHMGKKAFASH-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.41
Rot. Bonds5

About ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate

ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate (PubChem CID 23585366) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate
PubChem CID23585366
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Nameethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccc(C)cc1
InChIInChI=1S/C19H17NO3S/c1-3-23-16(22)11-15(21)18-17(13-8-6-12(2)7-9-13)14-5-4-10-20-19(14)24-18/h4-10H,3,11H2,1-2H3
InChIKeyKCNAHMGKKAFASH-UHFFFAOYSA-N
XLogP4.41
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate (CID 23585366) is ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate is CCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate?
The InChIKey is KCNAHMGKKAFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-3-23-16(22)11-15(21)18-17(13-8-6-12(2)7-9-13)14-5-4-10-20-19(14)24-18/h4-10H,3,11H2,1-2H3.
What are the key properties of ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate?
ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate has a molecular weight of 339.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-methylphenyl)thieno[2,3-b]pyridin-2-yl]-3-oxopropanoate is sourced from PubChem (CID 23585366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).