methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

C14H15N5O3S — CID 973400

IUPACmethyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H15N5O3S/c1-3-8-19-14(16-17-18-19)23-9-12(20)15-11-7-5-4-6-10(11)13(21)22-2/h3-7H,1,8-9H2,2H3,(H,15,20)
InChIKeyJUAHGEKNMBYMDJ-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.38
Rot. Bonds7

About methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 973400) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID973400
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Namemethyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
SMILESC=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C14H15N5O3S/c1-3-8-19-14(16-17-18-19)23-9-12(20)15-11-7-5-4-6-10(11)13(21)22-2/h3-7H,1,8-9H2,2H3,(H,15,20)
InChIKeyJUAHGEKNMBYMDJ-UHFFFAOYSA-N
XLogP1.38
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(1-prop-2-enyltetrazol-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate (CID 973400) is methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is C=CCn1nnnc1SCC(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is JUAHGEKNMBYMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-3-8-19-14(16-17-18-19)23-9-12(20)15-11-7-5-4-6-10(11)13(21)22-2/h3-7H,1,8-9H2,2H3,(H,15,20).
What are the key properties of methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 333.37 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 973400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).