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

C18H16FN5O3S — CID 1440796

IUPACethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIInChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-3-5-9-14(12)20-16(25)11-28-18-21-22-23-24(18)15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,20,25)
InChIKeyZUSBFSOURYLXMQ-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.71
Rot. Bonds7

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

ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (PubChem CID 1440796) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
PubChem CID1440796
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC Nameethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1F
InChIInChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-3-5-9-14(12)20-16(25)11-28-18-21-22-23-24(18)15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,20,25)
InChIKeyZUSBFSOURYLXMQ-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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Related Compounds

ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3150992
methyl 2-[[2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2609126
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 16536987
ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200
N-(4-fluoro-2-methylphenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5001516
N-(2,6-difluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536120
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(1-phenylethyl)benzamide
CID 4880546
N-(4-chlorophenyl)-2-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 55399673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate (CID 1440796) is ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1ccccc1F.
What is the InChIKey of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is ZUSBFSOURYLXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c1-2-27-17(26)12-7-3-5-9-14(12)20-16(25)11-28-18-21-22-23-24(18)15-10-6-4-8-13(15)19/h3-10H,2,11H2,1H3,(H,20,25).
What are the key properties of ethyl 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate?
ethyl 2-[[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 2-[[2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 1440796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).