3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide

C49H41N7O2S — CID 159269789

IUPAC3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(C2=Nc3cc(-c4ccc5c(c4)nc(C)n5C4CS(=O)(=O)CC4n4c(-c5cccc(C)c5)nc5cc(-c6ccc7nc(C)[nH]c7c6)ccc54)ccc3C2)c1
InChIInChI=1S/C49H41N7O2S/c1-28-7-5-9-36(19-28)41-25-37-12-11-32(21-40(37)53-41)34-14-17-45-43(23-34)52-31(4)55(45)47-26-59(57,58)27-48(47)56-46-18-15-35(33-13-16-39-42(22-33)51-30(3)50-39)24-44(46)54-49(56)38-10-6-8-29(2)20-38/h5-24,47-48H,25-27H2,1-4H3,(H,50,51)
InChIKeyKXODZRCZMSHZBY-UHFFFAOYSA-N
MW791.98 g/mol
LogP10.38
Rot. Bonds6

About 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide

3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide (PubChem CID 159269789) has the molecular formula C49H41N7O2S and a molecular weight of 791.98 g/mol. Its IUPAC name is 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide
PubChem CID159269789
Molecular FormulaC49H41N7O2S
Molecular Weight791.98 g/mol
Exact Mass791.30
IUPAC Name3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide
SMILESCc1cccc(C2=Nc3cc(-c4ccc5c(c4)nc(C)n5C4CS(=O)(=O)CC4n4c(-c5cccc(C)c5)nc5cc(-c6ccc7nc(C)[nH]c7c6)ccc54)ccc3C2)c1
InChIInChI=1S/C49H41N7O2S/c1-28-7-5-9-36(19-28)41-25-37-12-11-32(21-40(37)53-41)34-14-17-45-43(23-34)52-31(4)55(45)47-26-59(57,58)27-48(47)56-46-18-15-35(33-13-16-39-42(22-33)51-30(3)50-39)24-44(46)54-49(56)38-10-6-8-29(2)20-38/h5-24,47-48H,25-27H2,1-4H3,(H,50,51)
InChIKeyKXODZRCZMSHZBY-UHFFFAOYSA-N
XLogP10.38
TPSA110.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.98
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide (CID 159269789) is 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide is Cc1cccc(C2=Nc3cc(-c4ccc5c(c4)nc(C)n5C4CS(=O)(=O)CC4n4c(-c5cccc(C)c5)nc5cc(-c6ccc7nc(C)[nH]c7c6)ccc54)ccc3C2)c1.
What is the InChIKey of 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is KXODZRCZMSHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N7O2S/c1-28-7-5-9-36(19-28)41-25-37-12-11-32(21-40(37)53-41)34-14-17-45-43(23-34)52-31(4)55(45)47-26-59(57,58)27-48(47)56-46-18-15-35(33-13-16-39-42(22-33)51-30(3)50-39)24-44(46)54-49(56)38-10-6-8-29(2)20-38/h5-24,47-48H,25-27H2,1-4H3,(H,50,51).
What are the key properties of 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide?
3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 791.98 g/mol, XLogP of 10.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-methyl-3H-benzimidazol-5-yl)-2-(3-methylphenyl)benzimidazol-1-yl]-4-[2-methyl-5-[2-(3-methylphenyl)-3H-indol-6-yl]benzimidazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 159269789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).