phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

C22H16N4O3S — CID 42982299

IUPACphenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccccc1)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-29-22(28)19(14-18-12-7-13-30-18)26-21(23-24-25-26)17-10-5-2-6-11-17/h1-14H,15H2/b19-14-
InChIKeyHJAYTZLIHFBPGM-RGEXLXHISA-N
MW416.46 g/mol
LogP3.83
Rot. Bonds7

About phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate

phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (PubChem CID 42982299) has the molecular formula C22H16N4O3S and a molecular weight of 416.46 g/mol. Its IUPAC name is phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Namephenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
PubChem CID42982299
Molecular FormulaC22H16N4O3S
Molecular Weight416.46 g/mol
Exact Mass416.09
IUPAC Namephenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(OCC(=O)c1ccccc1)/C(=C/c1cccs1)n1nnnc1-c1ccccc1
InChIInChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-29-22(28)19(14-18-12-7-13-30-18)26-21(23-24-25-26)17-10-5-2-6-11-17/h1-14H,15H2/b19-14-
InChIKeyHJAYTZLIHFBPGM-RGEXLXHISA-N
XLogP3.83
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,3-dimethyl-2-oxobutyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810240
(2-oxo-2-propan-2-yloxyethyl) (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 35446157
(2-fluorophenyl)methyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810228
[(2R)-1-amino-1-oxopropan-2-yl] (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 7810223
(4-octanoylphenyl) 2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 4845890
quinolin-8-ylmethyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate
CID 24577316
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215477
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215853
(Z)-N-(4-acetylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 8712824
(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(Z)-N-(2-methoxy-5-methylphenyl)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enamide
CID 7962571
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907

Frequently Asked Questions

What is the IUPAC name of phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate (CID 42982299) is phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is O=C(OCC(=O)c1ccccc1)/C(=C/c1cccs1)n1nnnc1-c1ccccc1.
What is the InChIKey of phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is HJAYTZLIHFBPGM-RGEXLXHISA-N. The full InChI is InChI=1S/C22H16N4O3S/c27-20(16-8-3-1-4-9-16)15-29-22(28)19(14-18-12-7-13-30-18)26-21(23-24-25-26)17-10-5-2-6-11-17/h1-14H,15H2/b19-14-.
What are the key properties of phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate?
phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 416.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (Z)-2-(5-phenyltetrazol-1-yl)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 42982299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).