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8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole

C26H22N4S — CID 155070442

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C(C)C)nc43)cc2)[nH]1
InChIInChI=1S/C26H22N4S/c1-14(2)26-29-21-11-10-20-19-9-8-18(12-23(19)31-25(20)24(21)30-26)16-4-6-17(7-5-16)22-13-27-15(3)28-22/h4-14H,1-3H3,(H,27,28)(H,29,30)
InChIKeySJRCXADGUXSVQS-UHFFFAOYSA-N
MW422.56 g/mol
LogP7.42
Rot. Bonds3

About 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole

8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 155070442) has the molecular formula C26H22N4S and a molecular weight of 422.56 g/mol. Its IUPAC name is 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

Compound Name8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
PubChem CID155070442
Molecular FormulaC26H22N4S
Molecular Weight422.56 g/mol
Exact Mass422.16
IUPAC Name8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C(C)C)nc43)cc2)[nH]1
InChIInChI=1S/C26H22N4S/c1-14(2)26-29-21-11-10-20-19-9-8-18(12-23(19)31-25(20)24(21)30-26)16-4-6-17(7-5-16)22-13-27-15(3)28-22/h4-14H,1-3H3,(H,27,28)(H,29,30)
InChIKeySJRCXADGUXSVQS-UHFFFAOYSA-N
XLogP7.42
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.56
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The IUPAC name of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole (CID 155070442) is 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole.
What is the SMILES notation for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The canonical SMILES for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C(C)C)nc43)cc2)[nH]1.
What is the InChIKey of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?
The InChIKey is SJRCXADGUXSVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S/c1-14(2)26-29-21-11-10-20-19-9-8-18(12-23(19)31-25(20)24(21)30-26)16-4-6-17(7-5-16)22-13-27-15(3)28-22/h4-14H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole?
8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 422.56 g/mol, XLogP of 7.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-2-propan-2-yl-3H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 155070442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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