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

C16H24BrNO2S — CID 141466183

IUPACtert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)CC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO2S/c1-10(2)8-12-14-11(9-13(17)21-14)6-7-18(12)15(19)20-16(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyYLWQMWIQFDQITL-UHFFFAOYSA-N
MW374.34 g/mol
LogP5.39
Rot. Bonds2

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

tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 141466183) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID141466183
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC Nametert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)CC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO2S/c1-10(2)8-12-14-11(9-13(17)21-14)6-7-18(12)15(19)20-16(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyYLWQMWIQFDQITL-UHFFFAOYSA-N
XLogP5.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 19365864
tert-butyl 3-bromo-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 44630658
tert-butyl 2-bromo-4H,5H,6H,7H,8H-thieno[3,2-c]azepine-5-carboxylate
CID 138040895
tert-butyl 2-ethynyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 146155871
1,1-Dimethylethyl 2-fluoro-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 73554390
tert-butyl 2-bromo-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556094
tert-butyl 4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556098
tert-butyl 4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556101
tert-butyl 2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556104
tert-butyl 2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 138556107
tert-butyl (4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 148027357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 141466183) is tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)CC1c2sc(Br)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is YLWQMWIQFDQITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-10(2)8-12-14-11(9-13(17)21-14)6-7-18(12)15(19)20-16(3,4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-bromo-7-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 374.34 g/mol, XLogP of 5.39, 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-(2-methylpropyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 141466183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).