methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate

C31H26F2N2O7S — CID 67431424

IUPACmethyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3ccc(CO)cn23)cc1O[C@H](C)c1ccc(COC(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C31H26F2N2O7S/c1-18(22-10-8-19(12-24(22)42-31(32)33)17-40-29(37)21-6-4-3-5-7-21)41-25-13-26(43-28(25)30(38)39-2)23-14-34-27-11-9-20(16-36)15-35(23)27/h3-15,18,31,36H,16-17H2,1-2H3/t18-/m1/s1
InChIKeyNUKWKZIFCAOKCP-GOSISDBHSA-N
MW608.62 g/mol
LogP6.44
Rot. Bonds11

About methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate

methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (PubChem CID 67431424) has the molecular formula C31H26F2N2O7S and a molecular weight of 608.62 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
PubChem CID67431424
Molecular FormulaC31H26F2N2O7S
Molecular Weight608.62 g/mol
Exact Mass608.14
IUPAC Namemethyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3ccc(CO)cn23)cc1O[C@H](C)c1ccc(COC(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C31H26F2N2O7S/c1-18(22-10-8-19(12-24(22)42-31(32)33)17-40-29(37)21-6-4-3-5-7-21)41-25-13-26(43-28(25)30(38)39-2)23-14-34-27-11-9-20(16-36)15-35(23)27/h3-15,18,31,36H,16-17H2,1-2H3/t18-/m1/s1
InChIKeyNUKWKZIFCAOKCP-GOSISDBHSA-N
XLogP6.44
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate (CID 67431424) is methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3ccc(CO)cn23)cc1O[C@H](C)c1ccc(COC(=O)c2ccccc2)cc1OC(F)F.
What is the InChIKey of methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
The InChIKey is NUKWKZIFCAOKCP-GOSISDBHSA-N. The full InChI is InChI=1S/C31H26F2N2O7S/c1-18(22-10-8-19(12-24(22)42-31(32)33)17-40-29(37)21-6-4-3-5-7-21)41-25-13-26(43-28(25)30(38)39-2)23-14-34-27-11-9-20(16-36)15-35(23)27/h3-15,18,31,36H,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate?
methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate has a molecular weight of 608.62 g/mol, XLogP of 6.44, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[4-(benzoyloxymethyl)-2-(difluoromethoxy)phenyl]ethoxy]-5-[6-(hydroxymethyl)imidazo[1,2-a]pyridin-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 67431424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).