ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate

C17H23N5O4S — CID 16536992

IUPACethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnnn1-c1ccccc1OCC
InChIInChI=1S/C17H23N5O4S/c1-3-25-14-9-6-5-8-13(14)22-17(19-20-21-22)27-12-15(23)18-11-7-10-16(24)26-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23)
InChIKeyQADVDBFIQCAMNM-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.61
Rot. Bonds11

About ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate

ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate (PubChem CID 16536992) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
PubChem CID16536992
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Nameethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1nnnn1-c1ccccc1OCC
InChIInChI=1S/C17H23N5O4S/c1-3-25-14-9-6-5-8-13(14)22-17(19-20-21-22)27-12-15(23)18-11-7-10-16(24)26-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23)
InChIKeyQADVDBFIQCAMNM-UHFFFAOYSA-N
XLogP1.61
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 2613999
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 26575488
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1081029
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
ethyl 2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2613871
N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693582
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306552
2-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]thiophene-3-carboxamide
CID 5036823
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate (CID 16536992) is ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1nnnn1-c1ccccc1OCC.
What is the InChIKey of ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate?
The InChIKey is QADVDBFIQCAMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-3-25-14-9-6-5-8-13(14)22-17(19-20-21-22)27-12-15(23)18-11-7-10-16(24)26-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23).
What are the key properties of ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate has a molecular weight of 393.47 g/mol, XLogP of 1.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 16536992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).