2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole

C38H22N4O2S — CID 140991667

IUPAC2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3cc4nc(-c5nc6ccccc6o5)[nH]c4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C38H22N4O2S/c1-4-12-25-21(9-1)17-27(39-25)24-20-28-36(42-37(40-28)38-41-26-13-5-7-15-30(26)44-38)35(33-19-23-11-3-8-16-32(23)45-33)34(24)31-18-22-10-2-6-14-29(22)43-31/h1-20,39H,(H,40,42)
InChIKeyWEIQKQHARDEZTK-UHFFFAOYSA-N
MW598.69 g/mol
LogP10.81
Rot. Bonds4

About 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole

2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole (PubChem CID 140991667) has the molecular formula C38H22N4O2S and a molecular weight of 598.69 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
PubChem CID140991667
Molecular FormulaC38H22N4O2S
Molecular Weight598.69 g/mol
Exact Mass598.15
IUPAC Name2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3cc4nc(-c5nc6ccccc6o5)[nH]c4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1
InChIInChI=1S/C38H22N4O2S/c1-4-12-25-21(9-1)17-27(39-25)24-20-28-36(42-37(40-28)38-41-26-13-5-7-15-30(26)44-38)35(33-19-23-11-3-8-16-32(23)45-33)34(24)31-18-22-10-2-6-14-29(22)43-31/h1-20,39H,(H,40,42)
InChIKeyWEIQKQHARDEZTK-UHFFFAOYSA-N
XLogP10.81
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propan-2-one;2-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetonitrile;phenyl 2-[1,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;propyl 2-[1,3-dimethyl-2-[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;trifluoromethyl 2-[2-[(E,3E)-3-[1-(cyanomethyl)-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]acetate
CID 157809284
6-N-[4-(1H-benzimidazol-2-yl)phenyl]-1-N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-fluoro-1-N,6-N-diphenyldibenzofuran-1,6-diamine
CID 164805695
3-(8-Fluorodibenzofuran-4-yl)-2-(1-methyldibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156657679
1-Dibenzofuran-4-yl-2-(7-fluoro-1-methyldibenzothiophen-4-yl)benzimidazole
CID 156660303
3-Dibenzofuran-4-yl-2-(1-fluorodibenzothiophen-4-yl)benzo[f]benzimidazole
CID 156660491
2-Dibenzothiophen-4-yl-3-(8-fluorodibenzofuran-4-yl)benzo[f]benzimidazole
CID 167355045
1-Dibenzofuran-4-yl-2-[1-(4-fluorophenyl)dibenzothiophen-4-yl]benzimidazole
CID 171435798
(2S,4S)-tert-Butyl 2-(6-(5-(2-((2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyrrolidin-2-yl)-1H-benzo[d]imidazol-6-yl)thieno[3,2-b]thiophen-2-yl)benzo[d]oxazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 53491538
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole;hydrochloride
CID 67384148
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[2-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-5-yl]-1,3-benzoxazole
CID 67384149
tert-butyl (2S,4S)-4-methyl-2-[6-[5-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]thieno[3,2-b]thiophen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67384793
2-[4-(1-adamantyl)-2-methyl-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 67497543

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole (CID 140991667) is 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole is c1ccc2[nH]c(-c3cc4nc(-c5nc6ccccc6o5)[nH]c4c(-c4cc5ccccc5s4)c3-c3cc4ccccc4o3)cc2c1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
The InChIKey is WEIQKQHARDEZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2S/c1-4-12-25-21(9-1)17-27(39-25)24-20-28-36(42-37(40-28)38-41-26-13-5-7-15-30(26)44-38)35(33-19-23-11-3-8-16-32(23)45-33)34(24)31-18-22-10-2-6-14-29(22)43-31/h1-20,39H,(H,40,42).
What are the key properties of 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole?
2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole has a molecular weight of 598.69 g/mol, XLogP of 10.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-5-(1H-indol-2-yl)-1H-benzimidazol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 140991667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).