methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate

C12H16BrNO3S — CID 167980859

IUPACmethyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate
SMILESCOC(=O)C(C(C)O)N1CCc2sc(Br)cc2C1
InChIInChI=1S/C12H16BrNO3S/c1-7(15)11(12(16)17-2)14-4-3-9-8(6-14)5-10(13)18-9/h5,7,11,15H,3-4,6H2,1-2H3
InChIKeyAHEJYETUNQHZDQ-UHFFFAOYSA-N
MW334.24 g/mol
LogP1.79
Rot. Bonds3

About methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate

methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate (PubChem CID 167980859) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate
PubChem CID167980859
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate
SMILESCOC(=O)C(C(C)O)N1CCc2sc(Br)cc2C1
InChIInChI=1S/C12H16BrNO3S/c1-7(15)11(12(16)17-2)14-4-3-9-8(6-14)5-10(13)18-9/h5,7,11,15H,3-4,6H2,1-2H3
InChIKeyAHEJYETUNQHZDQ-UHFFFAOYSA-N
XLogP1.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate with MolForge

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Related Compounds

2-amino-1-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 102548538
methyl (2S)-2-(2-hydroxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylacetate
CID 144590393
5-(1-carboxyethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369206
methyl (2R)-2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)propanoate
CID 156693725
methyl 2-(2-chlorophenyl)-2-(2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
CID 77247889
2-bromo-5-methyl-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 82384737
methyl (2R)-2-(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-chlorophenyl)acetate
CID 57387803
methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582527
4-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylaniline
CID 123813619
(5-propan-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methanamine
CID 82508197
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
[5-[(1S)-1-(2-fluorophenyl)-2-methoxy-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 53378560

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate?
The IUPAC name of methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate (CID 167980859) is methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate?
The canonical SMILES for methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate is COC(=O)C(C(C)O)N1CCc2sc(Br)cc2C1.
What is the InChIKey of methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate?
The InChIKey is AHEJYETUNQHZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-7(15)11(12(16)17-2)14-4-3-9-8(6-14)5-10(13)18-9/h5,7,11,15H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate?
methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate has a molecular weight of 334.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-hydroxybutanoate is sourced from PubChem (CID 167980859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).