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

C12H15Br2NO2S — CID 118611115

IUPACtert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(Br)c(Br)c2C1
InChIInChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-5-4-8-7(6-15)9(13)10(14)18-8/h4-6H2,1-3H3
InChIKeyLFVWTTDGLVIJTL-UHFFFAOYSA-N
MW397.13 g/mol
LogP4.57
Rot. Bonds

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

tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 118611115) has the molecular formula C12H15Br2NO2S and a molecular weight of 397.13 g/mol. Its IUPAC name is tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID118611115
Molecular FormulaC12H15Br2NO2S
Molecular Weight397.13 g/mol
Exact Mass394.92
IUPAC Nametert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2sc(Br)c(Br)c2C1
InChIInChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-5-4-8-7(6-15)9(13)10(14)18-8/h4-6H2,1-3H3
InChIKeyLFVWTTDGLVIJTL-UHFFFAOYSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 118611115) is tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2sc(Br)c(Br)c2C1.
What is the InChIKey of tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is LFVWTTDGLVIJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S/c1-12(2,3)17-11(16)15-5-4-8-7(6-15)9(13)10(14)18-8/h4-6H2,1-3H3.
What are the key properties of tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 397.13 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3-dibromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118611115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).