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

C28H35BrClN3O5S — CID 175973532

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1c1oc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br
InChIInChI=1S/C28H35BrClN3O5S/c1-27(2,3)37-25(34)31-18-12-8-7-11-17(18)23-21(29)22-24(36-23)19(14-20(30)32-22)33(15-16-10-9-13-39-16)26(35)38-28(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15H2,1-6H3,(H,31,34)/t17-,18-/m0/s1
InChIKeyMCBASYRWCPEXDC-ROUUACIJSA-N
MW641.03 g/mol
LogP8.80
Rot. Bonds5

About 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

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 (PubChem CID 175973532) has the molecular formula C28H35BrClN3O5S and a molecular weight of 641.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175973532
Molecular FormulaC28H35BrClN3O5S
Molecular Weight641.03 g/mol
Exact Mass639.12
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1c1oc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br
InChIInChI=1S/C28H35BrClN3O5S/c1-27(2,3)37-25(34)31-18-12-8-7-11-17(18)23-21(29)22-24(36-23)19(14-20(30)32-22)33(15-16-10-9-13-39-16)26(35)38-28(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15H2,1-6H3,(H,31,34)/t17-,18-/m0/s1
InChIKeyMCBASYRWCPEXDC-ROUUACIJSA-N
XLogP8.80
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.03
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-cyclohexylfuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170386090
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-(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-(5-chloro-3-formylthieno[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170644464
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
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-[(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-(3-bromo-5-chloro-6-fluorofuro[3,2-b]pyridin-7-yl)-N-(thiophen-2-ylmethyl)carbamate
CID 170330345
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
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 N-(5-chloro-3-methylthieno[3,2-b]pyridin-7-yl)-N-(2-trimethylsilylethoxymethyl)carbamate
CID 162390973

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1c1oc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)cc(Cl)nc2c1Br.
What is the InChIKey of 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?
The InChIKey is MCBASYRWCPEXDC-ROUUACIJSA-N. The full InChI is InChI=1S/C28H35BrClN3O5S/c1-27(2,3)37-25(34)31-18-12-8-7-11-17(18)23-21(29)22-24(36-23)19(14-20(30)32-22)33(15-16-10-9-13-39-16)26(35)38-28(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15H2,1-6H3,(H,31,34)/t17-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 641.03 g/mol, XLogP of 8.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175973532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).