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

C24H18N4S — CID 118569086

IUPAC2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2)[nH]1
InChIInChI=1S/C24H18N4S/c1-13-25-12-21(26-13)16-5-3-15(4-6-16)17-7-8-18-19-9-10-20-23(28-14(2)27-20)24(19)29-22(18)11-17/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyOVNNSJHQCXZMAF-UHFFFAOYSA-N
MW394.50 g/mol
LogP6.60
Rot. Bonds2

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

2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole (PubChem CID 118569086) has the molecular formula C24H18N4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole.

Molecular Properties

Compound Name2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
PubChem CID118569086
Molecular FormulaC24H18N4S
Molecular Weight394.50 g/mol
Exact Mass394.13
IUPAC Name2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2)[nH]1
InChIInChI=1S/C24H18N4S/c1-13-25-12-21(26-13)16-5-3-15(4-6-16)17-7-8-18-19-9-10-20-23(28-14(2)27-20)24(19)29-22(18)11-17/h3-12H,1-2H3,(H,25,26)(H,27,28)
InChIKeyOVNNSJHQCXZMAF-UHFFFAOYSA-N
XLogP6.60
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole?
The IUPAC name of 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole (CID 118569086) is 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole.
What is the SMILES notation for 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole?
The canonical SMILES for 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole is Cc1ncc(-c2ccc(-c3ccc4c(c3)sc3c4ccc4[nH]c(C)nc43)cc2)[nH]1.
What is the InChIKey of 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole?
The InChIKey is OVNNSJHQCXZMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4S/c1-13-25-12-21(26-13)16-5-3-15(4-6-16)17-7-8-18-19-9-10-20-23(28-14(2)27-20)24(19)29-22(18)11-17/h3-12H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole?
2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole has a molecular weight of 394.50 g/mol, XLogP of 6.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-3H-[1]benzothiolo[2,3-e]benzimidazole is sourced from PubChem (CID 118569086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).