methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate

C28H30N2O5S — CID 143424705

IUPACmethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(COC(=O)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1C
InChIInChI=1S/C28H30N2O5S/c1-17-9-7-8-10-20(17)18(2)35-23-14-24(36-25(23)26(31)33-6)30-16-29-21-12-11-19(13-22(21)30)15-34-27(32)28(3,4)5/h7-14,16,18H,15H2,1-6H3/t18-/m1/s1
InChIKeyHDNPHGPOCNVYEE-GOSISDBHSA-N
MW506.62 g/mol
LogP6.41
Rot. Bonds7

About methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate

methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate (PubChem CID 143424705) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate
PubChem CID143424705
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namemethyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(COC(=O)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1C
InChIInChI=1S/C28H30N2O5S/c1-17-9-7-8-10-20(17)18(2)35-23-14-24(36-25(23)26(31)33-6)30-16-29-21-12-11-19(13-22(21)30)15-34-27(32)28(3,4)5/h7-14,16,18H,15H2,1-6H3/t18-/m1/s1
InChIKeyHDNPHGPOCNVYEE-GOSISDBHSA-N
XLogP6.41
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate with MolForge

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Related Compounds

5-(6-((4-Methyl-1-piperazinyl)methyl)-1H-benzimidazol-1-yl)-3-((1R)-1-(2-(trifluoromethyl)phenyl)ethoxy)-2-thiophenecarboxamide
CID 15983966
GW843682X
CID 9826308
3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(6-methoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 25263118
5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethoxy)phenyl]methoxy}thiophene-2-carboxamide
CID 9983158
5-(6-methanesulfonyl-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10074495
5-(6-methoxy-1H-1,3-benzodiazol-1-yl)-3-{[2-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxamide
CID 10253033
5-(1H-Benzimidazol-1-yl)-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide
CID 10409707
3-[(3-aminophenyl)methoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
CID 11743086
5-[6-(4-Piperidinyloxy)-1H-benzimidazol-1-yl]-3-({(1R)-1-[2-(trifluoromethyl)phenyl]ethyl}oxy)-2-thiophenecarboxamide
CID 16050921
5-{6-[(1-Methylpiperidin-4-Yl)oxy]-1h-Benzimidazol-1-Yl}-3-{(1r)-1-[2-(Trifluoromethyl)phenyl]ethoxy}thiophene-2-Carboxamide
CID 16050925
5-(1H-benzimidazol-1-yl)-3-[(4-methylbenzyl)oxy]-2-thiophenecarboxamide
CID 25190911
5-(1H-benzimidazol-1-yl)-3-benzyloxy-2-thiophenecarboxamide
CID 25263074

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate (CID 143424705) is methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3ccc(COC(=O)C(C)(C)C)cc32)cc1O[C@H](C)c1ccccc1C.
What is the InChIKey of methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate?
The InChIKey is HDNPHGPOCNVYEE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-17-9-7-8-10-20(17)18(2)35-23-14-24(36-25(23)26(31)33-6)30-16-29-21-12-11-19(13-22(21)30)15-34-27(32)28(3,4)5/h7-14,16,18H,15H2,1-6H3/t18-/m1/s1.
What are the key properties of methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate?
methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate has a molecular weight of 506.62 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(2,2-dimethylpropanoyloxymethyl)benzimidazol-1-yl]-3-[(1R)-1-(2-methylphenyl)ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 143424705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).