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

C23H26BrClN2O3S — CID 170386090

IUPACtert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(Br)c(C3CCCCC3)oc12
InChIInChI=1S/C23H26BrClN2O3S/c1-23(2,3)30-22(28)27(13-15-10-7-11-31-15)16-12-17(25)26-19-18(24)20(29-21(16)19)14-8-5-4-6-9-14/h7,10-12,14H,4-6,8-9,13H2,1-3H3
InChIKeyCJDOSLMSRDZHBU-UHFFFAOYSA-N
MW525.90 g/mol
LogP8.29
Rot. Bonds4

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

tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 170386090) has the molecular formula C23H26BrClN2O3S and a molecular weight of 525.90 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
PubChem CID170386090
Molecular FormulaC23H26BrClN2O3S
Molecular Weight525.90 g/mol
Exact Mass524.05
IUPAC Nametert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(Br)c(C3CCCCC3)oc12
InChIInChI=1S/C23H26BrClN2O3S/c1-23(2,3)30-22(28)27(13-15-10-7-11-31-15)16-12-17(25)26-19-18(24)20(29-21(16)19)14-8-5-4-6-9-14/h7,10-12,14H,4-6,8-9,13H2,1-3H3
InChIKeyCJDOSLMSRDZHBU-UHFFFAOYSA-N
XLogP8.29
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.90
LogP ≤ 58.29
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-[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
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-(3-nitrooxolan-2-yl)thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170644853
tert-butyl N-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170644464
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
[[5-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]-tert-butyl-oxidosulfanium;tert-butyl 4-[3-bromo-5-chloro-7-[(2-methylpropan-2-yl)oxycarbonyl-(thiophen-2-ylmethyl)amino]thieno[3,2-b]pyridin-2-yl]-5-oxoazepane-1-carboxylate
CID 175972044
tert-butyl N-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170330345
tert-butyl N-[5-chloro-3-(3-hydroxyprop-1-ynyl)-2-[(1S,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]thieno[3,2-b]pyridin-7-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 170644371
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]propan-2-yl]carbamate
CID 170330463
tert-butyl N-[(2S)-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)furo[3,2-b]pyridin-2-yl]-4-(difluoromethoxy)butan-2-yl]carbamate
CID 170335754
tert-butyl N-(5-chloro-2-iodo-3-methylthieno[3,2-b]pyridin-7-yl)-N-(furan-2-ylmethyl)carbamate
CID 154681235
tert-butyl N-[2-chloro-5-methyl-6-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-(thiophen-2-ylmethyl)carbamate
CID 178114257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate (CID 170386090) is tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccs1)c1cc(Cl)nc2c(Br)c(C3CCCCC3)oc12.
What is the InChIKey of tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
The InChIKey is CJDOSLMSRDZHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN2O3S/c1-23(2,3)30-22(28)27(13-15-10-7-11-31-15)16-12-17(25)26-19-18(24)20(29-21(16)19)14-8-5-4-6-9-14/h7,10-12,14H,4-6,8-9,13H2,1-3H3.
What are the key properties of tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate?
tert-butyl N-(3-bromo-5-chloro-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 525.90 g/mol, XLogP of 8.29, 4 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-2-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 170386090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).