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

C22H19N3O3S — CID 1265965

IUPACethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-21(27)14-7-9-17(10-8-14)23-20(26)13-29-22-24-18-11-15-5-3-4-6-16(15)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyKHTIBDAKOKGBJA-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.62
Rot. Bonds6

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

ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 1265965) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID1265965
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1
InChIInChI=1S/C22H19N3O3S/c1-2-28-21(27)14-7-9-17(10-8-14)23-20(26)13-29-22-24-18-11-15-5-3-4-6-16(15)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyKHTIBDAKOKGBJA-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 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 1265965) is ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is KHTIBDAKOKGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-2-28-21(27)14-7-9-17(10-8-14)23-20(26)13-29-22-24-18-11-15-5-3-4-6-16(15)12-19(18)25-22/h3-12H,2,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate?
ethyl 4-[[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 4-[[2-(1H-benzo[f]benzimidazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 1265965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).