tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate

C17H15BrClFN2O3S — CID 170330345

IUPACtert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1c(F)c(Cl)nc2c(Br)coc12
InChIInChI=1S/C17H15BrClFN2O3S/c1-17(2,3)25-16(23)22(7-9-5-4-6-26-9)13-11(20)15(19)21-12-10(18)8-24-14(12)13/h4-6,8H,7H2,1-3H3
InChIKeyKREYRRHYDQVEQI-UHFFFAOYSA-N
MW461.74 g/mol
LogP6.39
Rot. Bonds3

About tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170330345) has the molecular formula C17H15BrClFN2O3S and a molecular weight of 461.74 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
PubChem CID170330345
Molecular FormulaC17H15BrClFN2O3S
Molecular Weight461.74 g/mol
Exact Mass459.97
IUPAC Nametert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1c(F)c(Cl)nc2c(Br)coc12
InChIInChI=1S/C17H15BrClFN2O3S/c1-17(2,3)25-16(23)22(7-9-5-4-6-26-9)13-11(20)15(19)21-12-10(18)8-24-14(12)13/h4-6,8H,7H2,1-3H3
InChIKeyKREYRRHYDQVEQI-UHFFFAOYSA-N
XLogP6.39
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.74
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170644464
tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170386090
tert-butyl N-[3-bromo-5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170335681
tert-butyl N-[3-bromo-5-chloro-2-[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]furo[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 175973532
2-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]propanoic acid
CID 82045233
tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 170644759
tert-butyl N-[3-bromo-5-chloro-2-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170644853
4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-bromo-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 175554842
(2S)-3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169266194
3-[6-bromo-3-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-c][1,2]thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170316478
tert-butyl 2-(thiophen-2-ylmethyl)prop-2-enoate
CID 16679898
tert-butyl N-benzyl-N-[(2R)-2-methyl-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 54012842

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (CID 170330345) is tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccs1)c1c(F)c(Cl)nc2c(Br)coc12.
What is the InChIKey of tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is KREYRRHYDQVEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN2O3S/c1-17(2,3)25-16(23)22(7-9-5-4-6-26-9)13-11(20)15(19)21-12-10(18)8-24-14(12)13/h4-6,8H,7H2,1-3H3.
What are the key properties of tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 461.74 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170330345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).