4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole

C28H31BrN2O3S — CID 11398805

IUPAC4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccccc3S(C)=O)cc(OC)c21
InChIInChI=1S/C28H31BrN2O3S/c1-18(2)19-10-12-20(13-11-19)28-30-26-25(29)22(16-21-8-6-7-9-24(21)35(5)32)17-23(34-4)27(26)31(28)14-15-33-3/h6-13,17-18H,14-16H2,1-5H3
InChIKeyDOCSKUXMRHPMRS-UHFFFAOYSA-N
MW555.54 g/mol
LogP6.57
Rot. Bonds9

About 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole

4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole (PubChem CID 11398805) has the molecular formula C28H31BrN2O3S and a molecular weight of 555.54 g/mol. Its IUPAC name is 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole.

Molecular Properties

Compound Name4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
PubChem CID11398805
Molecular FormulaC28H31BrN2O3S
Molecular Weight555.54 g/mol
Exact Mass554.12
IUPAC Name4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
SMILESCOCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccccc3S(C)=O)cc(OC)c21
InChIInChI=1S/C28H31BrN2O3S/c1-18(2)19-10-12-20(13-11-19)28-30-26-25(29)22(16-21-8-6-7-9-24(21)35(5)32)17-23(34-4)27(26)31(28)14-15-33-3/h6-13,17-18H,14-16H2,1-5H3
InChIKeyDOCSKUXMRHPMRS-UHFFFAOYSA-N
XLogP6.57
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 56.57
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-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole?
The IUPAC name of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole (CID 11398805) is 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole.
What is the SMILES notation for 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole?
The canonical SMILES for 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole is COCCn1c(-c2ccc(C(C)C)cc2)nc2c(Br)c(Cc3ccccc3S(C)=O)cc(OC)c21.
What is the InChIKey of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole?
The InChIKey is DOCSKUXMRHPMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O3S/c1-18(2)19-10-12-20(13-11-19)28-30-26-25(29)22(16-21-8-6-7-9-24(21)35(5)32)17-23(34-4)27(26)31(28)14-15-33-3/h6-13,17-18H,14-16H2,1-5H3.
What are the key properties of 4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole?
4-bromo-7-methoxy-1-(2-methoxyethyl)-5-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole has a molecular weight of 555.54 g/mol, XLogP of 6.57, 9 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-[(2-methylsulfinylphenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole is sourced from PubChem (CID 11398805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).