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

C15H19N3O4S — CID 40682067

IUPACmethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C15H19N3O4S/c1-21-10-5-6-11-12(8-10)18-15(17-11)23-9-13(19)16-7-3-4-14(20)22-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBJGASZBYSLYWSL-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.73
Rot. Bonds8

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

methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate (PubChem CID 40682067) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
PubChem CID40682067
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C15H19N3O4S/c1-21-10-5-6-11-12(8-10)18-15(17-11)23-9-13(19)16-7-3-4-14(20)22-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyBJGASZBYSLYWSL-UHFFFAOYSA-N
XLogP1.73
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 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

ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 18078306
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-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
CID 24681455
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
2-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16504539
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzamide
CID 728051
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 16592285
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 1399536
N-cyclopentyl-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 950856

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate (CID 40682067) is methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
The InChIKey is BJGASZBYSLYWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-21-10-5-6-11-12(8-10)18-15(17-11)23-9-13(19)16-7-3-4-14(20)22-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate?
methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate has a molecular weight of 337.40 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate is sourced from PubChem (CID 40682067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).