2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

C38H34Cl2N8O2S — CID 71462901

IUPAC2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)c1C
InChIInChI=1S/C38H34Cl2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-16-8-10-18-32(30)48(34)22-26-12-4-6-14-28(26)40)51-35(23)37(49)45-41-19-33-43-29-15-7-9-17-31(29)47(33)21-25-11-3-5-13-27(25)39/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyYAXFGEIEAFJIHI-UHFFFAOYSA-N
MW737.72 g/mol
LogP7.34
Rot. Bonds12

About 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide

2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (PubChem CID 71462901) has the molecular formula C38H34Cl2N8O2S and a molecular weight of 737.72 g/mol. Its IUPAC name is 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.

Molecular Properties

Compound Name2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
PubChem CID71462901
Molecular FormulaC38H34Cl2N8O2S
Molecular Weight737.72 g/mol
Exact Mass736.19
IUPAC Name2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
SMILESCc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)c1C
InChIInChI=1S/C38H34Cl2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-16-8-10-18-32(30)48(34)22-26-12-4-6-14-28(26)40)51-35(23)37(49)45-41-19-33-43-29-15-7-9-17-31(29)47(33)21-25-11-3-5-13-27(25)39/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyYAXFGEIEAFJIHI-UHFFFAOYSA-N
XLogP7.34
TPSA117.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The IUPAC name of 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide (CID 71462901) is 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide.
What is the SMILES notation for 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The canonical SMILES for 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is Cc1c(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)sc(C(=O)NNCc2nc3ccccc3n2Cc2ccccc2Cl)c1C.
What is the InChIKey of 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
The InChIKey is YAXFGEIEAFJIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34Cl2N8O2S/c1-23-24(2)36(38(50)46-42-20-34-44-30-16-8-10-18-32(30)48(34)22-26-12-4-6-14-28(26)40)51-35(23)37(49)45-41-19-33-43-29-15-7-9-17-31(29)47(33)21-25-11-3-5-13-27(25)39/h3-18,41-42H,19-22H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide?
2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide has a molecular weight of 737.72 g/mol, XLogP of 7.34, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide is sourced from PubChem (CID 71462901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).