N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide

C21H16N4O2S2 — CID 25351820

IUPACN'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide
SMILESCn1c(CC(=O)NNC(=O)c2cc3sc4ccccc4c3s2)nc2ccccc21
InChIInChI=1S/C21H16N4O2S2/c1-25-14-8-4-3-7-13(14)22-18(25)11-19(26)23-24-21(27)17-10-16-20(29-17)12-6-2-5-9-15(12)28-16/h2-10H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyBIKRKOQGXRNKOQ-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.01
Rot. Bonds3

About N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide

N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide (PubChem CID 25351820) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide
PubChem CID25351820
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC NameN'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide
SMILESCn1c(CC(=O)NNC(=O)c2cc3sc4ccccc4c3s2)nc2ccccc21
InChIInChI=1S/C21H16N4O2S2/c1-25-14-8-4-3-7-13(14)22-18(25)11-19(26)23-24-21(27)17-10-16-20(29-17)12-6-2-5-9-15(12)28-16/h2-10H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyBIKRKOQGXRNKOQ-UHFFFAOYSA-N
XLogP4.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]quinoline-4-carbohydrazide
CID 4789695
4-chloro-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 3603733
2,4-difluoro-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 4787678
3-cyano-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]benzohydrazide
CID 24634772
2-(2-methoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]acetohydrazide
CID 18158832
5-bromo-3-methyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-1-benzofuran-2-carbohydrazide
CID 25490154
(1-methylbenzimidazol-2-yl)methyl 3-chloro-1-benzothiophene-2-carboxylate
CID 2982999
3-cyclohexyl-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 24634766
2-(1-methylbenzimidazol-2-yl)-N'-[2-(2-oxoquinoxalin-1-yl)acetyl]acetohydrazide
CID 18284100
N'-[2-(1-methylbenzimidazol-2-yl)acetyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetohydrazide
CID 24634756
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 51516166
3-(3,4-dimethoxyphenyl)-N'-[2-(1-methylbenzimidazol-2-yl)acetyl]propanehydrazide
CID 24634750

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The IUPAC name of N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide (CID 25351820) is N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The canonical SMILES for N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide is Cn1c(CC(=O)NNC(=O)c2cc3sc4ccccc4c3s2)nc2ccccc21.
What is the InChIKey of N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide?
The InChIKey is BIKRKOQGXRNKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-25-14-8-4-3-7-13(14)22-18(25)11-19(26)23-24-21(27)17-10-16-20(29-17)12-6-2-5-9-15(12)28-16/h2-10H,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide?
N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide has a molecular weight of 420.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-methylbenzimidazol-2-yl)acetyl]thieno[3,2-b][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 25351820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).