methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate

C21H17N3O3S — CID 15991465

IUPACmethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C21H17N3O3S/c1-27-20(26)13-6-8-16(9-7-13)22-19(25)12-28-21-23-17-10-14-4-2-3-5-15(14)11-18(17)24-21/h2-11H,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyMBCUEBOFUKSJSP-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.23
Rot. Bonds5

About methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate

methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 15991465) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID15991465
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Namemethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C21H17N3O3S/c1-27-20(26)13-6-8-16(9-7-13)22-19(25)12-28-21-23-17-10-14-4-2-3-5-15(14)11-18(17)24-21/h2-11H,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyMBCUEBOFUKSJSP-UHFFFAOYSA-N
XLogP4.23
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 15991465) is methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is MBCUEBOFUKSJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-27-20(26)13-6-8-16(9-7-13)22-19(25)12-28-21-23-17-10-14-4-2-3-5-15(14)11-18(17)24-21/h2-11H,12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 391.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 15991465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).