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

C13H15N5O3S — CID 864609

IUPACethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C13H15N5O3S/c1-3-21-12(20)9-6-4-5-7-10(9)14-11(19)8-22-13-15-16-17-18(13)2/h4-7H,3,8H2,1-2H3,(H,14,19)
InChIKeyZDHNCYQYVRTCTF-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.12
Rot. Bonds6

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

ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 864609) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID864609
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Nameethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C
InChIInChI=1S/C13H15N5O3S/c1-3-21-12(20)9-6-4-5-7-10(9)14-11(19)8-22-13-15-16-17-18(13)2/h4-7H,3,8H2,1-2H3,(H,14,19)
InChIKeyZDHNCYQYVRTCTF-UHFFFAOYSA-N
XLogP1.12
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 864609) is ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C.
What is the InChIKey of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is ZDHNCYQYVRTCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-3-21-12(20)9-6-4-5-7-10(9)14-11(19)8-22-13-15-16-17-18(13)2/h4-7H,3,8H2,1-2H3,(H,14,19).
What are the key properties of ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 321.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 864609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).