ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate

C16H21N3O4S — CID 18078306

IUPACethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(21)5-4-8-17-14(20)10-24-16-18-12-7-6-11(22-2)9-13(12)19-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUYUIRIGNPJSFMR-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.12
Rot. Bonds9

About ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate

ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 18078306) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID18078306
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C16H21N3O4S/c1-3-23-15(21)5-4-8-17-14(20)10-24-16-18-12-7-6-11(22-2)9-13(12)19-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUYUIRIGNPJSFMR-UHFFFAOYSA-N
XLogP2.12
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-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

Related Compounds

methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 40682067
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1348333
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 780764
2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16504539
N-[(4-chlorophenyl)methyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2610643
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7152416
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304
ethyl 2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3273887
N-(3-bromo-4-methylphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7225656
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 616694
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate (CID 18078306) is ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is UYUIRIGNPJSFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-23-15(21)5-4-8-17-14(20)10-24-16-18-12-7-6-11(22-2)9-13(12)19-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 351.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 18078306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).