methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

C34H31ClN2O3S — CID 159906115

IUPACmethyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(CCc3cccc(-n4c(SCc5ccc(Cl)cc5)nc5ccccc54)c3C)ccc21
InChIInChI=1S/C34H31ClN2O3S/c1-22-25(14-10-23-13-17-28-26(19-33(38)39-2)20-40-32(28)18-23)6-5-9-30(22)37-31-8-4-3-7-29(31)36-34(37)41-21-24-11-15-27(35)16-12-24/h3-9,11-13,15-18,26H,10,14,19-21H2,1-2H3/t26-/m1/s1
InChIKeyNWPADRXXHZOCIC-AREMUKBSSA-N
MW583.15 g/mol
LogP8.10
Rot. Bonds9

About methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 159906115) has the molecular formula C34H31ClN2O3S and a molecular weight of 583.15 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID159906115
Molecular FormulaC34H31ClN2O3S
Molecular Weight583.15 g/mol
Exact Mass582.17
IUPAC Namemethyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(CCc3cccc(-n4c(SCc5ccc(Cl)cc5)nc5ccccc54)c3C)ccc21
InChIInChI=1S/C34H31ClN2O3S/c1-22-25(14-10-23-13-17-28-26(19-33(38)39-2)20-40-32(28)18-23)6-5-9-30(22)37-31-8-4-3-7-29(31)36-34(37)41-21-24-11-15-27(35)16-12-24/h3-9,11-13,15-18,26H,10,14,19-21H2,1-2H3/t26-/m1/s1
InChIKeyNWPADRXXHZOCIC-AREMUKBSSA-N
XLogP8.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.15
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 159906115) is methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(CCc3cccc(-n4c(SCc5ccc(Cl)cc5)nc5ccccc54)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is NWPADRXXHZOCIC-AREMUKBSSA-N. The full InChI is InChI=1S/C34H31ClN2O3S/c1-22-25(14-10-23-13-17-28-26(19-33(38)39-2)20-40-32(28)18-23)6-5-9-30(22)37-31-8-4-3-7-29(31)36-34(37)41-21-24-11-15-27(35)16-12-24/h3-9,11-13,15-18,26H,10,14,19-21H2,1-2H3/t26-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 583.15 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[2-[3-[2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-2-methylphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 159906115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).