4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole

C26H27BrN2O2S — CID 11352750

IUPAC4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Sc3ccccc3)cc(OC)c21
InChIInChI=1S/C26H27BrN2O2S/c1-17(2)18-10-12-19(13-11-18)26-28-24-23(27)22(32-20-8-6-5-7-9-20)16-21(31-4)25(24)29(26)14-15-30-3/h5-13,16-17H,14-15H2,1-4H3
InChIKeyBZMYSCIDKALUBM-UHFFFAOYSA-N
MW511.49 g/mol
LogP7.40
Rot. Bonds8

About 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole

4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11352750) has the molecular formula C26H27BrN2O2S and a molecular weight of 511.49 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11352750
Molecular FormulaC26H27BrN2O2S
Molecular Weight511.49 g/mol
Exact Mass510.10
IUPAC Name4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Sc3ccccc3)cc(OC)c21
InChIInChI=1S/C26H27BrN2O2S/c1-17(2)18-10-12-19(13-11-18)26-28-24-23(27)22(32-20-8-6-5-7-9-20)16-21(31-4)25(24)29(26)14-15-30-3/h5-13,16-17H,14-15H2,1-4H3
InChIKeyBZMYSCIDKALUBM-UHFFFAOYSA-N
XLogP7.40
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.49
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole (CID 11352750) is 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Sc3ccccc3)cc(OC)c21.
What is the InChIKey of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is BZMYSCIDKALUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2S/c1-17(2)18-10-12-19(13-11-18)26-28-24-23(27)22(32-20-8-6-5-7-9-20)16-21(31-4)25(24)29(26)14-15-30-3/h5-13,16-17H,14-15H2,1-4H3.
What are the key properties of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole?
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 511.49 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-phenylsulfanyl-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11352750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).