ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate

C16H21N3O3S — CID 51139099

IUPACethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C16H21N3O3S/c1-3-22-15(21)9-6-10-17-14(20)11-23-16-18-12-7-4-5-8-13(12)19(16)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,20)
InChIKeyOYWCBGPELXIXEL-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.12
Rot. Bonds8

About ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate (PubChem CID 51139099) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
PubChem CID51139099
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Nameethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C
InChIInChI=1S/C16H21N3O3S/c1-3-22-15(21)9-6-10-17-14(20)11-23-16-18-12-7-4-5-8-13(12)19(16)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,20)
InChIKeyOYWCBGPELXIXEL-UHFFFAOYSA-N
XLogP2.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanylacetyl]amino]butanoate
CID 51280111
N-(3-ethoxypropyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 17405689
N-methyl-3-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]propanamide
CID 166196952
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
ethyl 4-(2-methylsulfanylbenzimidazol-1-yl)butanoate
CID 155778353
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 27929688
ethyl 4-[[2-[3-(4-butyl-3-oxoquinoxalin-2-yl)propanoyloxy]acetyl]amino]butanoate
CID 55308605
ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
CID 16536992
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate (CID 51139099) is ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nc2ccccc2n1C.
What is the InChIKey of ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate?
The InChIKey is OYWCBGPELXIXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-22-15(21)9-6-10-17-14(20)11-23-16-18-12-7-4-5-8-13(12)19(16)2/h4-5,7-8H,3,6,9-11H2,1-2H3,(H,17,20).
What are the key properties of ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate has a molecular weight of 335.43 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 51139099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).