tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate

C15H19BrF2N2O3S — CID 171786895

IUPACtert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1c2sccc2C(F)(F)CN1C(=O)CBr
InChIInChI=1S/C15H19BrF2N2O3S/c1-14(2,3)23-13(22)19-7-10-12-9(4-5-24-12)15(17,18)8-20(10)11(21)6-16/h4-5,10H,6-8H2,1-3H3,(H,19,22)
InChIKeyKGLJFGSGXOUTSE-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate

tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate (PubChem CID 171786895) has the molecular formula C15H19BrF2N2O3S and a molecular weight of 425.30 g/mol. Its IUPAC name is tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate
PubChem CID171786895
Molecular FormulaC15H19BrF2N2O3S
Molecular Weight425.30 g/mol
Exact Mass424.03
IUPAC Nametert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1c2sccc2C(F)(F)CN1C(=O)CBr
InChIInChI=1S/C15H19BrF2N2O3S/c1-14(2,3)23-13(22)19-7-10-12-9(4-5-24-12)15(17,18)8-20(10)11(21)6-16/h4-5,10H,6-8H2,1-3H3,(H,19,22)
InChIKeyKGLJFGSGXOUTSE-UHFFFAOYSA-N
XLogP3.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate (CID 171786895) is tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1c2sccc2C(F)(F)CN1C(=O)CBr.
What is the InChIKey of tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate?
The InChIKey is KGLJFGSGXOUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2N2O3S/c1-14(2,3)23-13(22)19-7-10-12-9(4-5-24-12)15(17,18)8-20(10)11(21)6-16/h4-5,10H,6-8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate?
tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate has a molecular weight of 425.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(2-bromoacetyl)-4,4-difluoro-5,7-dihydrothieno[2,3-c]pyridin-7-yl]methyl]carbamate is sourced from PubChem (CID 171786895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).