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

C12H16BrNO2S — CID 44630658

IUPACtert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(Br)c2C1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-10-8(6-14)9(13)7-17-10/h7H,4-6H2,1-3H3
InChIKeyOZMHRZWKQLSLQP-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.80
Rot. Bonds

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

tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 44630658) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID44630658
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Nametert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2scc(Br)c2C1
InChIInChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-10-8(6-14)9(13)7-17-10/h7H,4-6H2,1-3H3
InChIKeyOZMHRZWKQLSLQP-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(trifluoromethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 151250640
tert-butyl 2-bromo-4H,5H,6H,7H-thieno[2,3-c]pyridine-6-carboxylate
CID 17389889
tert-butyl 4,5-Dihydrothieno[2,3-c]pyridine-6(7H)-carboxylate
CID 17389936
5-t-Butoxycarbonyl-3-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377353
5-t-Butoxycarbonyl-2-methyl-4,5,6,7-tetrahydro-thieno[3,2-c]pyridine
CID 18377356
tert-butyl 2,3-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377379
tert-butyl 2-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 58408756
tert-butyl (4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 59663076
tert-butyl (4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 59663083
tert-butyl 4-methyl-6,7-dihydrothieno[3,2-c]pyridine-5(4H)-carboxylate
CID 59663096

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 44630658) is tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2scc(Br)c2C1.
What is the InChIKey of tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is OZMHRZWKQLSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-12(2,3)16-11(15)14-5-4-10-8(6-14)9(13)7-17-10/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 3-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 318.24 g/mol, XLogP of 3.80, 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-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 44630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).