ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

C14H17N5O3S — CID 656236

IUPACethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1
InChIInChI=1S/C14H17N5O3S/c1-3-19-14(16-17-18-19)23-9-12(20)15-11-7-5-6-10(8-11)13(21)22-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,20)
InChIKeySXOFUVJDHIDQBJ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.60
Rot. Bonds7

About ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 656236) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID656236
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Nameethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1
InChIInChI=1S/C14H17N5O3S/c1-3-19-14(16-17-18-19)23-9-12(20)15-11-7-5-6-10(8-11)13(21)22-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,20)
InChIKeySXOFUVJDHIDQBJ-UHFFFAOYSA-N
XLogP1.60
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 656236) is ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnnn2CC)c1.
What is the InChIKey of ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is SXOFUVJDHIDQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-3-19-14(16-17-18-19)23-9-12(20)15-11-7-5-6-10(8-11)13(21)22-4-2/h5-8H,3-4,9H2,1-2H3,(H,15,20).
What are the key properties of ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 335.39 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1-ethyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 656236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).