methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate

C14H14BrNO4S — CID 139532066

IUPACmethyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2nc(OC)c(Br)cc2s1
InChIInChI=1S/C14H14BrNO4S/c1-7(14(18)20-3)4-10(17)12-6-9-11(21-12)5-8(15)13(16-9)19-2/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyZFANDBCQMCMRLD-ZETCQYMHSA-N
MW372.24 g/mol
LogP3.45
Rot. Bonds5

About methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate

methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate (PubChem CID 139532066) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate
PubChem CID139532066
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Namemethyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@@H](C)CC(=O)c1cc2nc(OC)c(Br)cc2s1
InChIInChI=1S/C14H14BrNO4S/c1-7(14(18)20-3)4-10(17)12-6-9-11(21-12)5-8(15)13(16-9)19-2/h5-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyZFANDBCQMCMRLD-ZETCQYMHSA-N
XLogP3.45
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

(3R)-1-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-3-methylpentane-1,4-dione
CID 157162409
methyl (2R)-4-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-ethyl-4-oxobutanoate
CID 155479257
(2R)-4-(2,3-dimethoxythieno[2,3-b]pyrazin-6-yl)-2-methyl-4-oxobutanoic acid
CID 175918736
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-[5-[3-[2-[(3S)-3-carboxybutanoyl]-5-methoxythieno[3,2-b]pyridin-6-yl]oxypropoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139532033
(2S)-2-[2-(5,6-dimethoxythieno[3,2-b]pyridin-2-yl)-2-oxoethyl]pentanoic acid
CID 139575689
6-bromo-5-methoxythieno[3,2-b]pyridine-2-carbonyl chloride;6-bromo-5-methoxythieno[3,2-b]pyridine-2-carboxylic acid;N,N-dimethylformamide;oxalyl dichloride
CID 158554540
methyl (2S)-4-[5-(1-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 175077126
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158974699
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
methyl (2S)-4-[6-hydroxy-5-[3-[[6-methoxy-2-[(3S)-4-methoxy-3-methyl-4-oxobutanoyl]-1-benzothiophen-5-yl]oxy]propoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139546990

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate (CID 139532066) is methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate is COC(=O)[C@@H](C)CC(=O)c1cc2nc(OC)c(Br)cc2s1.
What is the InChIKey of methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate?
The InChIKey is ZFANDBCQMCMRLD-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-7(14(18)20-3)4-10(17)12-6-9-11(21-12)5-8(15)13(16-9)19-2/h5-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate?
methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate has a molecular weight of 372.24 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(6-bromo-5-methoxythieno[3,2-b]pyridin-2-yl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 139532066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).