methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate

C28H28N2O4S — CID 140526455

IUPACmethyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(CSc2nc3ccccc3n2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H28N2O4S/c1-28(2,3)34-25(31)17-30-24-13-9-8-12-23(24)29-27(30)35-18-21-16-20(26(32)33-4)14-15-22(21)19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3
InChIKeyLVNQAKPYWUVYJL-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.12
Rot. Bonds7

About methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate

methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate (PubChem CID 140526455) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
PubChem CID140526455
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC Namemethyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)c(CSc2nc3ccccc3n2CC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H28N2O4S/c1-28(2,3)34-25(31)17-30-24-13-9-8-12-23(24)29-27(30)35-18-21-16-20(26(32)33-4)14-15-22(21)19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3
InChIKeyLVNQAKPYWUVYJL-UHFFFAOYSA-N
XLogP6.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate with MolForge

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Related Compounds

methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
CID 11154538
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
methyl 2-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]acetate
CID 56697290
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
CID 69318913
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 140526431

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate?
The IUPAC name of methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate (CID 140526455) is methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate.
What is the SMILES notation for methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate?
The canonical SMILES for methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)c(CSc2nc3ccccc3n2CC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate?
The InChIKey is LVNQAKPYWUVYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-28(2,3)34-25(31)17-30-24-13-9-8-12-23(24)29-27(30)35-18-21-16-20(26(32)33-4)14-15-22(21)19-10-6-5-7-11-19/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate?
methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate has a molecular weight of 488.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate is sourced from PubChem (CID 140526455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).