ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

C15H19N5O4S — CID 2712032

IUPACethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2CCCO)cc1
InChIInChI=1S/C15H19N5O4S/c1-2-24-14(23)11-4-6-12(7-5-11)16-13(22)10-25-15-17-18-19-20(15)8-3-9-21/h4-7,21H,2-3,8-10H2,1H3,(H,16,22)
InChIKeyGGAUGKYNUUZHKJ-UHFFFAOYSA-N
MW365.42 g/mol
LogP0.96
Rot. Bonds9

About ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2712032) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID2712032
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Nameethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2CCCO)cc1
InChIInChI=1S/C15H19N5O4S/c1-2-24-14(23)11-4-6-12(7-5-11)16-13(22)10-25-15-17-18-19-20(15)8-3-9-21/h4-7,21H,2-3,8-10H2,1H3,(H,16,22)
InChIKeyGGAUGKYNUUZHKJ-UHFFFAOYSA-N
XLogP0.96
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate 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

4-(5-Cyclohexylcarbamoylmethylsulfanyl-tetrazol-1-yl)-benzoic acid
CID 1071305
butyl 4-({[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 660444
propyl 4-(5-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1H-tetrazol-1-yl)benzoate
CID 2248039
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
4-(5-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-1H-tetrazol-1-yl)benzoic acid
CID 935211
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
Ethyl 4-[2-(4-methyl-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 677742
2-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 864609
methyl 2-({[(1-allyl-1H-tetrazol-5-yl)thio]acetyl}amino)benzoate
CID 973400
Butyl 4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 2630185
2-[2-(1-Carboxymethyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 2918703
Ethyl 4-(2-(6-oxo-5,6-dihydrothiazolo[3,2-b][1,2,4]triazol-5-yl)acetamido)benzoate
CID 2954695

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 2712032) is ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnnn2CCCO)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is GGAUGKYNUUZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-2-24-14(23)11-4-6-12(7-5-11)16-13(22)10-25-15-17-18-19-20(15)8-3-9-21/h4-7,21H,2-3,8-10H2,1H3,(H,16,22).
What are the key properties of ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 365.42 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(3-hydroxypropyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2712032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).