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

C13H18BrNO2S — CID 118611175

IUPACtert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1sc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18BrNO2S/c1-8-11(14)9-7-15(6-5-10(9)18-8)12(16)17-13(2,3)4/h5-7H2,1-4H3
InChIKeyRAZZJKYBXAAQIJ-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.11
Rot. Bonds

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

tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 118611175) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID118611175
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Nametert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCc1sc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C13H18BrNO2S/c1-8-11(14)9-7-15(6-5-10(9)18-8)12(16)17-13(2,3)4/h5-7H2,1-4H3
InChIKeyRAZZJKYBXAAQIJ-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 118611175) is tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is Cc1sc2c(c1Br)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is RAZZJKYBXAAQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-8-11(14)9-7-15(6-5-10(9)18-8)12(16)17-13(2,3)4/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 332.26 g/mol, XLogP of 4.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118611175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).