tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate

C14H20BrNO2S — CID 122430465

IUPACtert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1(C)C
InChIInChI=1S/C14H20BrNO2S/c1-13(2,3)18-12(17)16-7-6-9-8-10(15)19-11(9)14(16,4)5/h8H,6-7H2,1-5H3
InChIKeyHZDQZAWSEUPAGM-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.54
Rot. Bonds

About tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate (PubChem CID 122430465) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
PubChem CID122430465
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Nametert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1(C)C
InChIInChI=1S/C14H20BrNO2S/c1-13(2,3)18-12(17)16-7-6-9-8-10(15)19-11(9)14(16,4)5/h8H,6-7H2,1-5H3
InChIKeyHZDQZAWSEUPAGM-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-bromo-7-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466136
tert-butyl 2-bromo-7-butyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466150
tert-butyl (3Z)-2,2-dimethyl-3-propylidenepyrrolidine-1-carboxylate
CID 170117943
tert-butyl 2-bromospiro[6,7-dihydrothieno[3,2-b]pyran-5,4'-piperidine]-1'-carboxylate
CID 178129440
tert-butyl 3,3-dimethylthiomorpholine-4-carboxylate
CID 67034878
tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 67324040
tert-butyl 4-(6-bromothieno[3,2-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 86718055
tert-butyl 7-bromo-1,1,5-trioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-4-carboxylate
CID 170317880
tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 4,4-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166543205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate (CID 122430465) is tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1(C)C.
What is the InChIKey of tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HZDQZAWSEUPAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-13(2,3)18-12(17)16-7-6-9-8-10(15)19-11(9)14(16,4)5/h8H,6-7H2,1-5H3.
What are the key properties of tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 346.29 g/mol, XLogP of 4.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 122430465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).