ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate

C18H15NO3S — CID 23585316

IUPACethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate
SMILESCCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccccc1
InChIInChI=1S/C18H15NO3S/c1-2-22-15(21)11-14(20)17-16(12-7-4-3-5-8-12)13-9-6-10-19-18(13)23-17/h3-10H,2,11H2,1H3
InChIKeyPFPKJYQNSDKQQO-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.10
Rot. Bonds5

About ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate

ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate (PubChem CID 23585316) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate
PubChem CID23585316
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Nameethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate
SMILESCCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccccc1
InChIInChI=1S/C18H15NO3S/c1-2-22-15(21)11-14(20)17-16(12-7-4-3-5-8-12)13-9-6-10-19-18(13)23-17/h3-10H,2,11H2,1H3
InChIKeyPFPKJYQNSDKQQO-UHFFFAOYSA-N
XLogP4.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.10
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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Related Compounds

(E)-3-(4-methylphenyl)-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 58026327
(E)-3-phenyl-1-(3-phenylthieno[2,3-b]pyridin-2-yl)prop-2-en-1-one
CID 58026323
3-[4-(aminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 139651753
dibromocopper;ethyl 3-bromothieno[2,3-b]pyridine-2-carboxylate
CID 159666446
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 139653269
3-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 69075091
N,3-bis(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 58026319
ethyl 2-(8-bromo-4-phenylquinolin-3-yl)acetate
CID 123747455
ethyl 5-anilino-3-phenyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 132520423
methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate;pyridine
CID 160853346
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
ethyl 3-oxo-3-pyridazin-3-ylpropanoate
CID 21327997

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate (CID 23585316) is ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate is CCOC(=O)CC(=O)c1sc2ncccc2c1-c1ccccc1.
What is the InChIKey of ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate?
The InChIKey is PFPKJYQNSDKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-22-15(21)11-14(20)17-16(12-7-4-3-5-8-12)13-9-6-10-19-18(13)23-17/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate?
ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate has a molecular weight of 325.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(3-phenylthieno[2,3-b]pyridin-2-yl)propanoate is sourced from PubChem (CID 23585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).