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

C18H16FN5O3S — CID 1317540

IUPACethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1
InChIInChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-9-13(10-8-12)20-16(25)11-28-18-21-22-23-24(18)15-6-4-3-5-14(15)19/h3-10H,2,11H2,1H3,(H,20,25)
InChIKeyVJWPFPQZUDXYIL-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.71
Rot. Bonds7

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

ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1317540) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1317540
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC Nameethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1
InChIInChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-9-13(10-8-12)20-16(25)11-28-18-21-22-23-24(18)15-6-4-3-5-14(15)19/h3-10H,2,11H2,1H3,(H,20,25)
InChIKeyVJWPFPQZUDXYIL-UHFFFAOYSA-N
XLogP2.71
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1317540) is ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnnn2-c2ccccc2F)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is VJWPFPQZUDXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-9-13(10-8-12)20-16(25)11-28-18-21-22-23-24(18)15-6-4-3-5-14(15)19/h3-10H,2,11H2,1H3,(H,20,25).
What are the key properties of ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 401.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1317540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).