ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate

C22H19N3O3S — CID 15991466

IUPACethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-28-21(27)16-8-5-9-17(10-16)23-20(26)13-29-22-24-18-11-14-6-3-4-7-15(14)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyZAMWDRSWGMYEDP-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds6

About ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate

ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 15991466) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID15991466
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)c1
InChIInChI=1S/C22H19N3O3S/c1-2-28-21(27)16-8-5-9-17(10-16)23-20(26)13-29-22-24-18-11-14-6-3-4-7-15(14)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyZAMWDRSWGMYEDP-UHFFFAOYSA-N
XLogP4.62
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 15991466) is ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)c1.
What is the InChIKey of ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is ZAMWDRSWGMYEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-28-21(27)16-8-5-9-17(10-16)23-20(26)13-29-22-24-18-11-14-6-3-4-7-15(14)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 15991466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).