ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate

C17H21N3O3S — CID 35039348

IUPACethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H21N3O3S/c1-2-23-16(22)9-6-10-18-15(21)12-24-17-19-11-14(20-17)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,18,21)(H,19,20)
InChIKeyLOJQEYGMQTVHKO-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.63
Rot. Bonds9

About ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 35039348) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID35039348
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Nameethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H21N3O3S/c1-2-23-16(22)9-6-10-18-15(21)12-24-17-19-11-14(20-17)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,18,21)(H,19,20)
InChIKeyLOJQEYGMQTVHKO-UHFFFAOYSA-N
XLogP2.63
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate (CID 35039348) is ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is LOJQEYGMQTVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-2-23-16(22)9-6-10-18-15(21)12-24-17-19-11-14(20-17)13-7-4-3-5-8-13/h3-5,7-8,11H,2,6,9-10,12H2,1H3,(H,18,21)(H,19,20).
What are the key properties of ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 347.44 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 35039348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).