ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate

C12H12BrNO3S — CID 14913285

IUPACethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(Br)csc2c1=O
InChIInChI=1S/C12H12BrNO3S/c1-3-14-5-7(12(16)17-4-2)10(15)11-9(14)8(13)6-18-11/h5-6H,3-4H2,1-2H3
InChIKeyNJBKBTWEIGTTKE-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.02
Rot. Bonds3

About ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate

ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate (PubChem CID 14913285) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
PubChem CID14913285
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Nameethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1cn(CC)c2c(Br)csc2c1=O
InChIInChI=1S/C12H12BrNO3S/c1-3-14-5-7(12(16)17-4-2)10(15)11-9(14)8(13)6-18-11/h5-6H,3-4H2,1-2H3
InChIKeyNJBKBTWEIGTTKE-UHFFFAOYSA-N
XLogP3.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate;hydrofluoride
CID 142265544
ethyl 1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651269
ethyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate;methyl 1-ethyl-7,8-dihydroxy-4-oxoquinoline-3-carboxylate
CID 159602543
diethyl 7-ethyl-3-methyl-4-oxothieno[2,3-b]pyridine-2,5-dicarboxylate
CID 622237
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 2,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate
CID 19843279
ethyl 6-amino-1-ethyl-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13041126
ethyl 1-ethyl-5,6-dihydroxy-4-oxoquinoline-3-carboxylate
CID 86732826
ethyl 4-ethoxy-9-ethyl-3-methyl-6-oxotriazolo[4,5-h]quinoline-7-carboxylate
CID 146001120
ethyl 6-chloro-1-ethyl-10-methyl-4-oxopyrido[3,4-g]quinoline-3-carboxylate
CID 10405257
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 8-ethyl-3-methanidyl-5-oxopyrido[2,3-c]pyridazine-6-carboxylate;yttrium(3+)
CID 20794343

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate (CID 14913285) is ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1cn(CC)c2c(Br)csc2c1=O.
What is the InChIKey of ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is NJBKBTWEIGTTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c1-3-14-5-7(12(16)17-4-2)10(15)11-9(14)8(13)6-18-11/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate?
ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-ethyl-7-oxothieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 14913285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).