2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate

C36H34N4O6S3 — CID 70890132

IUPAC2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate
SMILESCOc1ccnc(CSc2nc3ccc(-n4cccc4)cc3n2S(=O)(=O)c2ccc(OCC(=O)OCCSc3ccc(C)cc3)cc2)c1C
InChIInChI=1S/C36H34N4O6S3/c1-25-6-11-29(12-7-25)47-21-20-45-35(41)23-46-28-9-13-30(14-10-28)49(42,43)40-33-22-27(39-18-4-5-19-39)8-15-31(33)38-36(40)48-24-32-26(2)34(44-3)16-17-37-32/h4-19,22H,20-21,23-24H2,1-3H3
InChIKeyUVKBDZFOIQMXLD-UHFFFAOYSA-N
MW714.89 g/mol
LogP7.09
Rot. Bonds14

About 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate

2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate (PubChem CID 70890132) has the molecular formula C36H34N4O6S3 and a molecular weight of 714.89 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate
PubChem CID70890132
Molecular FormulaC36H34N4O6S3
Molecular Weight714.89 g/mol
Exact Mass714.16
IUPAC Name2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate
SMILESCOc1ccnc(CSc2nc3ccc(-n4cccc4)cc3n2S(=O)(=O)c2ccc(OCC(=O)OCCSc3ccc(C)cc3)cc2)c1C
InChIInChI=1S/C36H34N4O6S3/c1-25-6-11-29(12-7-25)47-21-20-45-35(41)23-46-28-9-13-30(14-10-28)49(42,43)40-33-22-27(39-18-4-5-19-39)8-15-31(33)38-36(40)48-24-32-26(2)34(44-3)16-17-37-32/h4-19,22H,20-21,23-24H2,1-3H3
InChIKeyUVKBDZFOIQMXLD-UHFFFAOYSA-N
XLogP7.09
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.89
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate (CID 70890132) is 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate is COc1ccnc(CSc2nc3ccc(-n4cccc4)cc3n2S(=O)(=O)c2ccc(OCC(=O)OCCSc3ccc(C)cc3)cc2)c1C.
What is the InChIKey of 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate?
The InChIKey is UVKBDZFOIQMXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O6S3/c1-25-6-11-29(12-7-25)47-21-20-45-35(41)23-46-28-9-13-30(14-10-28)49(42,43)40-33-22-27(39-18-4-5-19-39)8-15-31(33)38-36(40)48-24-32-26(2)34(44-3)16-17-37-32/h4-19,22H,20-21,23-24H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate?
2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate has a molecular weight of 714.89 g/mol, XLogP of 7.09, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylethyl 2-[4-[2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfanyl]-6-pyrrol-1-ylbenzimidazol-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 70890132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).