tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C15H22BrNO2S — CID 141466136

IUPACtert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2S/c1-5-6-11-13-10(9-12(16)20-13)7-8-17(11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyGNKZFDNWSWNYOH-UHFFFAOYSA-N
MW360.32 g/mol
LogP5.14
Rot. Bonds2

About tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 141466136) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID141466136
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Nametert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCCC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrNO2S/c1-5-6-11-13-10(9-12(16)20-13)7-8-17(11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3
InChIKeyGNKZFDNWSWNYOH-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-bromo-7-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466150
tert-butyl 6-[(2-hydroxyethylamino)methyl]-1-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721650
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
1-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 21085640
tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
CID 122430465
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 141466136) is tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is GNKZFDNWSWNYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-5-6-11-13-10(9-12(16)20-13)7-8-17(11)14(18)19-15(2,3)4/h9,11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 141466136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).