methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

C27H32ClN3O4SSi — CID 68766276

IUPACmethyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cnc(CO[Si](C)(C)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H32ClN3O4SSi/c1-17(19-10-8-9-11-20(19)28)35-23-13-24(36-25(23)26(32)33-5)31-16-30-21-14-29-18(12-22(21)31)15-34-37(6,7)27(2,3)4/h8-14,16-17H,15H2,1-7H3/t17-/m1/s1
InChIKeyJUINAGHURRJFRN-QGZVFWFLSA-N
MW558.18 g/mol
LogP7.58
Rot. Bonds8

About methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate

methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 68766276) has the molecular formula C27H32ClN3O4SSi and a molecular weight of 558.18 g/mol. Its IUPAC name is methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
PubChem CID68766276
Molecular FormulaC27H32ClN3O4SSi
Molecular Weight558.18 g/mol
Exact Mass557.16
IUPAC Namemethyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3cnc(CO[Si](C)(C)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C27H32ClN3O4SSi/c1-17(19-10-8-9-11-20(19)28)35-23-13-24(36-25(23)26(32)33-5)31-16-30-21-14-29-18(12-22(21)31)15-34-37(6,7)27(2,3)4/h8-14,16-17H,15H2,1-7H3/t17-/m1/s1
InChIKeyJUINAGHURRJFRN-QGZVFWFLSA-N
XLogP7.58
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.18
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate (CID 68766276) is methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cnc(CO[Si](C)(C)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is JUINAGHURRJFRN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32ClN3O4SSi/c1-17(19-10-8-9-11-20(19)28)35-23-13-24(36-25(23)26(32)33-5)31-16-30-21-14-29-18(12-22(21)31)15-34-37(6,7)27(2,3)4/h8-14,16-17H,15H2,1-7H3/t17-/m1/s1.
What are the key properties of methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 558.18 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 68766276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).