tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate

C12H12BrNO2S — CID 166604363

IUPACtert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(Br)cncc2s1
InChIInChI=1S/C12H12BrNO2S/c1-12(2,3)16-11(15)9-4-7-8(13)5-14-6-10(7)17-9/h4-6H,1-3H3
InChIKeySKMKDBZQQOLSIG-UHFFFAOYSA-N
MW314.20 g/mol
LogP4.01
Rot. Bonds1

About tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate

tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate (PubChem CID 166604363) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
PubChem CID166604363
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Nametert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(Br)cncc2s1
InChIInChI=1S/C12H12BrNO2S/c1-12(2,3)16-11(15)9-4-7-8(13)5-14-6-10(7)17-9/h4-6H,1-3H3
InChIKeySKMKDBZQQOLSIG-UHFFFAOYSA-N
XLogP4.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(Z)-2-phenylethenyl]thieno[2,3-c]pyridine-2-carboxylate
CID 141024155
1-(4-bromothieno[2,3-c]pyridin-2-yl)ethanone
CID 58622541
4-bromothieno[2,3-c]pyridine-2-carboxylic acid;ethane
CID 167523093
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
tert-butyl N-[(4-fluorothieno[2,3-c]pyridine-2-carbonyl)amino]carbamate
CID 169101294
methyl 3-(4-bromothieno[2,3-c]pyridin-2-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 122582263
methyl 4-ethenylthieno[2,3-c]pyridine-2-carboxylate
CID 58622580
methyl 3-[[(4-bromothieno[2,3-c]pyridine-2-carbonyl)amino]methyl]benzoate
CID 162639500
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
CID 143086314
tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
CID 133061132
4-(4-bromophenoxy)-N,N-dimethylthieno[2,3-c]pyridine-2-carboxamide
CID 18516240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate (CID 166604363) is tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc2c(Br)cncc2s1.
What is the InChIKey of tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is SKMKDBZQQOLSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-12(2,3)16-11(15)9-4-7-8(13)5-14-6-10(7)17-9/h4-6H,1-3H3.
What are the key properties of tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate?
tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 314.20 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromothieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 166604363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).